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

• ChemBase编号: 682171
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)C1CCC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H25N5O2/c1-19-18-20-14-7-10-23(16(24)12-5-4-6-12)11-13(14)15(21-18)17(25)22-8-2-3-9-22/h12H,2-11H2,1H3,(H,19,20,21)
• InChIKey: YMMOEEMSWJNXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75328726
• LogD (pH = 7.4): 0.75330746
• Log P: 0.75330776
• 摩尔折射率: 96.4488 cm^3
• 极化性: 35.517128 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.33
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3