7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 486854
• 分子式: C14H17ClN6O
• 平均质量: 320.77738
• 单一同位素质量: 320.11523687
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(c[nH]n1)Cl
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C14H17ClN6O/c1-8-17-11-7-21(14(22)12-10(15)6-16-19-12)5-4-9(11)13(18-8)20(2)3/h6H,4-5,7H2,1-3H3,(H,16,19)
• InChIKey: DQFBAXRXHSVMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.086831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6134503
• LogD (pH = 7.4): 1.8036659
• Log P: 1.8076283
• 摩尔折射率: 86.4808 cm^3
• 极化性: 31.160452 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: 0.32
• LOG S: -3.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2