2-({6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 512298
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C16H26N4O2/c21-7-5-17-14-8-15(19-12-18-14)20-6-1-4-16(10-20,11-22)9-13-2-3-13/h8,12-13,21-22H,1-7,9-11H2,(H,17,18,19)
• InChIKey: CEOBXBYQFFEVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.954416
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26255205
• LogD (pH = 7.4): 0.99974555
• Log P: 1.1543697
• 摩尔折射率: 88.9988 cm^3
• 极化性: 32.706894 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.19
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7