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

• ChemBase编号: 767515
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-12-9-14(3)26(23-12)10-13(2)20-18-16-7-8-25(15(4)27)11-17(16)21-19(22-18)24(5)6/h9,13H,7-8,10-11H2,1-6H3,(H,20,21,22)
• InChIKey: ZNBRUMQYGPRGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.536724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6042353
• LogD (pH = 7.4): 1.1557599
• Log P: 1.17054
• 摩尔折射率: 120.3579 cm^3
• 极化性: 39.567696 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5