1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 579809
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: C1(C(=O)N2Cc3c(c(nc(n3)N(C)C)N(C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C16H24N6O2/c1-20(2)12-10-5-8-22(14(24)16(6-7-16)13(17)23)9-11(10)18-15(19-12)21(3)4/h5-9H2,1-4H3,(H2,17,23)
• InChIKey: LMFPLAMSKIZJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.107364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0023975424
• LogD (pH = 7.4): 0.5353011
• Log P: 0.54927874
• 摩尔折射率: 92.8799 cm^3
• 极化性: 33.9228 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.91
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4