2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 785293
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(ncnc1CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H23N7O/c1-10-13(11(2)22-17(18)21-10)7-15(25)24-6-5-12-14(8-24)19-9-20-16(12)23(3)4/h9H,5-8H2,1-4H3,(H2,18,21,22)
• InChIKey: VPBBXKHQUMWVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1266958
• LogD (pH = 7.4): 0.062401406
• Log P: 0.06531821
• 摩尔折射率: 98.2813 cm^3
• 极化性: 35.537094 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3