N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 429113
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15(2)13-27-14-23-10-17(27)11-24-21-18-8-9-22-12-19(18)25-20(26-21)16-6-4-3-5-7-16/h3-7,10,14-15,22H,8-9,11-13H2,1-2H3,(H,24,25,26)
• InChIKey: MRYBMKUIQNFFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.0355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0459131
• LogD (pH = 7.4): 2.3354166
• Log P: 3.1712327
• 摩尔折射率: 120.7619 cm^3
• 极化性: 41.73706 Å^3
• 极化表面积: 67.66 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: 1.4
• LOG S: -2.03
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6