methyl (2S)-1-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 577915
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C24H26N4O4S/c1-14-19-21(25-12-16-10-9-15-6-3-4-8-18(15)32-16)26-13-27-22(19)33-20(14)23(29)28-11-5-7-17(28)24(30)31-2/h3-4,6,8,13,16-17H,5,7,9-12H2,1-2H3,(H,25,26,27)/t16-,17+/m1/s1
• InChIKey: HYNAIARRPVLRHY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 17.48603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.732755
• LogD (pH = 7.4): 3.7341979
• Log P: 3.7342162
• 摩尔折射率: 126.4924 cm^3
• 极化性: 47.76639 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.13
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5