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

• ChemBase编号: 520165
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2c(nns2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1snnc1C(C)C)C1CC1
• InChI: InChI=1S/C17H22N6OS/c1-10(2)15-14(25-22-21-15)7-18-16-12-5-6-23(17(24)11-3-4-11)8-13(12)19-9-20-16/h9-11H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: YRMVTBOYFZYKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9854409
• LogD (pH = 7.4): 2.0066833
• Log P: 2.0069613
• 摩尔折射率: 98.7177 cm^3
• 极化性: 36.17525 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5