1-({[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 594748
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(cc(n1)N)NCC1(O)CCCCC1)N1CCCC1
• Canonical SMILES: Nc1cc(NCC2(O)CCCCC2)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H25N5O/c16-12-10-13(17-11-15(21)6-2-1-3-7-15)19-14(18-12)20-8-4-5-9-20/h10,21H,1-9,11H2,(H3,16,17,18,19)
• InChIKey: CDKMGUAYQPOQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-{[(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.405424
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7800469
• LogD (pH = 7.4): 1.9860123
• Log P: 2.1080673
• 摩尔折射率: 87.3552 cm^3
• 极化性: 31.379261 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.29
• LOG S: -4.13
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4