N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 580806
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(ncnc1CNCC2)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C20H26N4O/c1-25-16-6-4-15(5-7-16)20(9-2-3-10-20)13-22-19-17-8-11-21-12-18(17)23-14-24-19/h4-7,14,21H,2-3,8-13H2,1H3,(H,22,23,24)
• InChIKey: YSEMAEVHUGFGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.782097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5325561
• LogD (pH = 7.4): 2.248991
• Log P: 2.8205285
• 摩尔折射率: 101.3653 cm^3
• 极化性: 38.27047 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: 3.17
• LOG S: -3.37
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5