N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 714851
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2)NC(C)(C)C
• InChI: InChI=1S/C22H26N4O2S/c1-13-17-19(23-11-15-10-9-14-7-5-6-8-16(14)28-15)24-12-25-21(17)29-18(13)20(27)26-22(2,3)4/h5-8,12,15H,9-11H2,1-4H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
• InChIKey: SKAXAVFJYBPCQF-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-tert-butyl-4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(tert-butyl)-4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.859813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.321381
• LogD (pH = 7.4): 4.3228498
• Log P: 4.322869
• 摩尔折射率: 117.2613 cm^3
• 极化性: 44.004543 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.81
• LOG S: -6.5
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5