7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 319236
• 分子式: C13H15ClN6O
• 平均质量: 306.7508
• 单一同位素质量: 306.09958681
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(c[nH]n1)Cl
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C13H15ClN6O/c1-19(2)12-8-3-4-20(6-10(8)15-7-16-12)13(21)11-9(14)5-17-18-11/h5,7H,3-4,6H2,1-2H3,(H,17,18)
• InChIKey: JZENXWRARCQEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.086826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1692889
• LogD (pH = 7.4): 1.1889873
• Log P: 1.1901418
• 摩尔折射率: 81.8564 cm^3
• 极化性: 29.406425 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.78
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2