N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 501217
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(nccc1c1cnccc1)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-27-19-8-6-18(7-9-19)22(11-2-3-12-22)16-25-21-24-14-10-20(26-21)17-5-4-13-23-15-17/h4-10,13-15H,2-3,11-12,16H2,1H3,(H,24,25,26)
• InChIKey: GDYYNXINGOAIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.302861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0138006
• LogD (pH = 7.4): 4.040205
• Log P: 4.040551
• 摩尔折射率: 107.5697 cm^3
• 极化性: 42.119545 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 4.18
• LOG S: -6.12
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6