6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 647705
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)C1CC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H23N5O3S/c1-17-16-18-13-6-9-21(25(23,24)11-4-5-11)10-12(13)14(19-16)15(22)20-7-2-3-8-20/h11H,2-10H2,1H3,(H,17,18,19)
• InChIKey: XWQGKYJTJWGCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(cyclopropanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(cyclopropylsulfonyl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.84533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20609535
• LogD (pH = 7.4): -0.20607561
• Log P: -0.20607536
• 摩尔折射率: 95.5084 cm^3
• 极化性: 36.001583 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -1.26
• LOG S: -2.1
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3