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

• ChemBase编号: 389163
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1c(cncc1)C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1ccncc1C)C)N(C)C
• InChI: InChI=1S/C19H26N6O/c1-13-10-20-8-6-15(13)11-24(5)18-16-7-9-25(14(2)26)12-17(16)21-19(22-18)23(3)4/h6,8,10H,7,9,11-12H2,1-5H3
• InChIKey: XUIQNQFJUPLKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{methyl[(3-methylpyridin-4-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{methyl[(3-methylpyridin-4-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[(3-methylpyridin-4-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0719335
• LogD (pH = 7.4): 1.8315684
• Log P: 1.8489403
• 摩尔折射率: 104.9372 cm^3
• 极化性: 38.322826 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 2.24
• LOG S: -2.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4