2-amino-N-cyclohexyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 622965
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)NC1CCCCC1
• InChI: InChI=1S/C14H21N5O2/c15-13-17-11-8-19(7-6-10(11)12(20)18-13)14(21)16-9-4-2-1-3-5-9/h9H,1-8H2,(H,16,21)(H3,15,17,18,20)
• InChIKey: MCFFWZAQAMDYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclohexyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-amino-N-cyclohexyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-amino-N-cyclohexyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.080912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.099475965
• LogD (pH = 7.4): -0.091409735
• Log P: -0.08324053
• 摩尔折射率: 78.7224 cm^3
• 极化性: 29.560875 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.7
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 1