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

• ChemBase编号: 612653
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H22N6O/c1-13-17(24-18(23-13)14-7-5-4-6-8-14)20(27)26-10-9-15-16(11-26)21-12-22-19(15)25(2)3/h4-8,12H,9-11H2,1-3H3,(H,23,24)
• InChIKey: LRFDOLCOAHNJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.55984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.360755
• LogD (pH = 7.4): 2.3871639
• Log P: 2.3877747
• 摩尔折射率: 116.5703 cm^3
• 极化性: 39.424873 Å^3
• 极化表面积: 78.01 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: 1.75
• LOG S: -3.34
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3