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

• ChemBase编号: 792645
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O3S/c1-3-10-25(23,24)21-9-6-13-12(11-21)14(19-16(17-2)18-13)15(22)20-7-4-5-8-20/h3-11H2,1-2H3,(H,17,18,19)
• InChIKey: IQXRHYRJYIUFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(propane-1-sulfonyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(propane-1-sulfonyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(propylsulfonyl)-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): 0.055481236
• LogD (pH = 7.4): 0.05550098
• Log P: 0.055501234
• 摩尔折射率: 97.446 cm^3
• 极化性: 36.713356 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.7
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4