N-(1-methoxypropan-2-yl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 728214
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(COC)C
• Canonical SMILES: COCC(Nc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-12(11-22-2)19-17-14-8-9-18-10-15(14)20-16(21-17)13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: QWSBOYLVBPPNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-methoxy-1-methylethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.570143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.031964958
• LogD (pH = 7.4): 1.787432
• Log P: 2.5875018
• 摩尔折射率: 100.1384 cm^3
• 极化性: 34.256145 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.07
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5