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

• ChemBase编号: 602852
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CCc1c[nH]nc1)C)N(C)C
• InChI: InChI=1S/C17H25N7O/c1-12(25)24-8-6-14-15(11-24)20-17(22(2)3)21-16(14)23(4)7-5-13-9-18-19-10-13/h9-10H,5-8,11H2,1-4H3,(H,18,19)
• InChIKey: RNCMZUKHCYZQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61986154
• LogD (pH = 7.4): 1.1329842
• Log P: 1.1460365
• 摩尔折射率: 100.4953 cm^3
• 极化性: 36.0525 Å^3
• 极化表面积: 81.25 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: 1.57
• LOG S: -3.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5