N-methyl-4-(pyrrolidine-1-carbonyl)-6-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 733688
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C2C3(C2)CCC3)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C20H27N5O2/c1-21-19-22-15-5-10-25(17(26)14-11-20(14)6-4-7-20)12-13(15)16(23-19)18(27)24-8-2-3-9-24/h14H,2-12H2,1H3,(H,21,22,23)
• InChIKey: GASHMENKFZOYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-{spiro[2.3]hexane-1-carbonyl}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-{spiro[2.3]hexane-1-carbonyl}-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(spiro[2.3]hex-1-ylcarbonyl)-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): 0.8766272
• LogD (pH = 7.4): 0.8766478
• Log P: 0.87664807
• 摩尔折射率: 103.6703 cm^3
• 极化性: 38.466927 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: -0.41
• LOG S: -2.85
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3