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

• ChemBase编号: 322373
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1Cl)c1ccccc1)C
• InChI: InChI=1S/C19H19ClN6O/c1-25(2)18-13-8-9-26(19(27)16-14(20)10-21-24-16)11-15(13)22-17(23-18)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: BNOXKBNMRBXQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6164932
• LogD (pH = 7.4): 3.6496315
• Log P: 3.6509678
• 摩尔折射率: 117.2675 cm^3
• 极化性: 39.59269 Å^3
• 极化表面积: 78.01 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: 1.88
• LOG S: -3.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3