3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 385074
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c(nc(nc1CN(C(=O)c1c(nccc1)NC)CC2)C)N(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H22N6O/c1-11-20-14-10-23(9-7-12(14)16(21-11)22(3)4)17(24)13-6-5-8-19-15(13)18-2/h5-6,8H,7,9-10H2,1-4H3,(H,18,19)
• InChIKey: NYQLRQFKRCJGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-methylpyridin-2-amine
• 别名: N,N,2-trimethyl-7-{[2-(methylamino)-3-pyridinyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.85498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7346886
• LogD (pH = 7.4): 2.1416981
• Log P: 2.1484077
• 摩尔折射率: 96.711 cm^3
• 极化性: 34.43936 Å^3
• 极化表面积: 74.25 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: 1.26
• LOG S: -2.66
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3