5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 500950
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(c(c(s1)C(=O)NCc1c3c(cnc1C)CNCC3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N5O2S/c1-9-14-16(24)22-8-23-18(14)26-15(9)17(25)21-7-13-10(2)20-6-11-5-19-4-3-12(11)13/h6,8,19H,3-5,7H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: OAZCWXDADOMPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.841015
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3992624
• LogD (pH = 7.4): -0.8660019
• Log P: 0.32539105
• 摩尔折射率: 101.5703 cm^3
• 极化性: 36.868614 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.1
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3