(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 731318
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(ncc(CN2C(CO)CCCC2)cn1)N(C)C
• Canonical SMILES: OCC1CCCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C13H22N4O/c1-16(2)13-14-7-11(8-15-13)9-17-6-4-3-5-12(17)10-18/h7-8,12,18H,3-6,9-10H2,1-2H3
• InChIKey: GVRRANCFYUFVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3967686
• LogD (pH = 7.4): 0.35739988
• Log P: 0.9979933
• 摩尔折射率: 73.7441 cm^3
• 极化性: 27.665703 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.22
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4