1-{2-methyl-4-[methyl(naphthalen-1-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 678166
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H24N4O/c1-15-23-21-14-26(16(2)27)12-11-20(21)22(24-15)25(3)13-18-9-6-8-17-7-4-5-10-19(17)18/h4-10H,11-14H2,1-3H3
• InChIKey: KKHFGGAXTCWBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[methyl(naphthalen-1-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[methyl(naphthalen-1-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N,2-dimethyl-N-(1-naphthylmethyl)-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): 3.3743138
• LogD (pH = 7.4): 3.5436175
• Log P: 3.5462685
• 摩尔折射率: 108.7529 cm^3
• 极化性: 41.924213 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3