1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 562654
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(ncc(CN2CCC(CN3CCCC3)(CC2)O)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C16H26N4OS/c1-22-15-17-10-14(11-18-15)12-19-8-4-16(21,5-9-19)13-20-6-2-3-7-20/h10-11,21H,2-9,12-13H2,1H3
• InChIKey: OEHZRWAQZDGQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(methylthio)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7403605
• LogD (pH = 7.4): -1.6887456
• Log P: 0.96440566
• 摩尔折射率: 93.1439 cm^3
• 极化性: 35.924297 Å^3
• 极化表面积: 52.49 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: 0.82
• LOG S: -1.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5