4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 393407
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1c(nccc1C1CCN(Cc2scc(c2)CN2CCCC2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H27N5S/c20-19-21-6-3-18(22-19)16-4-9-24(10-5-16)13-17-11-15(14-25-17)12-23-7-1-2-8-23/h3,6,11,14,16H,1-2,4-5,7-10,12-13H2,(H2,20,21,22)
• InChIKey: BPDVBNLJKZOBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1690884
• LogD (pH = 7.4): 0.19811375
• Log P: 2.5021403
• 摩尔折射率: 105.2727 cm^3
• 极化性: 39.691666 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.7
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5