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

• ChemBase编号: 715545
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)C1CCCCC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-21-20-22-16-9-12-25(18(26)14-7-3-2-4-8-14)13-15(16)17(23-20)19(27)24-10-5-6-11-24/h14H,2-13H2,1H3,(H,21,22,23)
• InChIKey: GENNZFRVPSNZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclohexanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-cyclohexanecarbonyl-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(cyclohexylcarbonyl)-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): 1.6424241
• LogD (pH = 7.4): 1.6424448
• Log P: 1.6424451
• 摩尔折射率: 105.6508 cm^3
• 极化性: 39.186287 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: 0.33
• LOG S: -3.5
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3