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

• ChemBase编号: 843076
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H19FN6O/c1-25(2)18-14-6-7-26(10-16(14)21-11-22-18)19(27)15-9-23-24-17(15)12-4-3-5-13(20)8-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,23,24)
• InChIKey: WQKHTNSGMVSMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[3-(3-fluorophenyl)-1H-pyrazol-4-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: 10.518546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.355155
• LogD (pH = 7.4): 2.3754272
• Log P: 2.3760245
• 摩尔折射率: 102.4042 cm^3
• 极化性: 38.005306 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: 0.83
• LOG S: -2.58
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3