N2,N2-dimethyl-N4-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 711629
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: CN(c1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H25N7/c1-26(2)20-24-17-13-21-11-9-16(17)19(25-20)23-18(14-27-12-6-10-22-27)15-7-4-3-5-8-15/h3-8,10,12,18,21H,9,11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NKZPWQQICQSGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[1-phenyl-2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.308302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.267885
• LogD (pH = 7.4): 1.9923079
• Log P: 2.5973313
• 摩尔折射率: 120.9148 cm^3
• 极化性: 40.333702 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.15
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6