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

• ChemBase编号: 562576
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(ncnc1CN(C(=O)c1c3c(c(cc1)C)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)C)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H22N4O/c1-14-8-9-17(16-7-5-4-6-15(14)16)21(26)25-11-10-18-19(12-25)22-13-23-20(18)24(2)3/h4-9,13H,10-12H2,1-3H3
• InChIKey: TYLCMQLFHKEBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3781183
• LogD (pH = 7.4): 3.3986921
• Log P: 3.3989608
• 摩尔折射率: 105.2276 cm^3
• 极化性: 39.861576 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2