7-cyclopropanecarbonyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 677007
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2nc(sc2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1csc(n1)C(C)C)C1CC1
• InChI: InChI=1S/C18H23N5OS/c1-11(2)17-22-13(9-25-17)7-19-16-14-5-6-23(18(24)12-3-4-12)8-15(14)20-10-21-16/h9-12H,3-8H2,1-2H3,(H,19,20,21)
• InChIKey: YIZDLUYHZCCXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.042486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9959029
• LogD (pH = 7.4): 2.0174618
• Log P: 2.0177436
• 摩尔折射率: 99.171 cm^3
• 极化性: 36.993103 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5