4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 526535
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: c1(c(c2c(s1)ncnc2NC[C@@H]1Oc2c(CC1)cccc2)C)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1sc2c(c1C)c(NC[C@H]1CCc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C23H23N5O3S/c1-13-9-17(31-28-13)11-25-22(29)20-14(2)19-21(26-12-27-23(19)32-20)24-10-16-8-7-15-5-3-4-6-18(15)30-16/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,25,29)(H,24,26,27)/t16-/m1/s1
• InChIKey: CZCPVJPMACFDIS-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.407807
• LogD (pH = 7.4): 3.4092798
• Log P: 3.409299
• 摩尔折射率: 123.9793 cm^3
• 极化性: 45.854393 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 4.02
• LOG S: -6.76
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6