N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 446339
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nccc1c1ccncc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)(CNc1nccc(n1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H27N5O/c1-2-7-20(8-3-1,25-12-14-26-15-13-25)16-23-19-22-11-6-18(24-19)17-4-9-21-10-5-17/h4-6,9-11H,1-3,7-8,12-16H2,(H,22,23,24)
• InChIKey: VRZXIXGZOCCWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39987084
• LogD (pH = 7.4): 2.1024096
• Log P: 2.5398862
• 摩尔折射率: 103.4668 cm^3
• 极化性: 40.7613 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.56
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5