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

• ChemBase编号: 324031
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)CC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)S(=O)(=O)CC
• InChI: InChI=1S/C15H23N5O3S/c1-3-24(22,23)20-9-6-12-11(10-20)13(18-15(16-2)17-12)14(21)19-7-4-5-8-19/h3-10H2,1-2H3,(H,16,17,18)
• InChIKey: IYYUTOGHKNMQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(ethanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(ethanesulfonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(ethylsulfonyl)-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): -0.46704116
• LogD (pH = 7.4): -0.4670214
• Log P: -0.46702117
• 摩尔折射率: 92.922 cm^3
• 极化性: 34.885292 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: -1.1
• LOG S: -2.15
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3