4-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 610222
• 分子式: C17H22ClN5S
• 平均质量: 363.90808
• 单一同位素质量: 363.12844441
• SMILES: n1c(sc(c1Cl)CN1CC(c2ncncc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)c1ccncn1)N1CCCC1
• InChI: InChI=1S/C17H22ClN5S/c18-16-15(24-17(21-16)23-8-1-2-9-23)11-22-7-3-4-13(10-22)14-5-6-19-12-20-14/h5-6,12-13H,1-4,7-11H2
• InChIKey: AXHAXMIPDRWCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3896596
• LogD (pH = 7.4): 3.0187752
• Log P: 3.3616574
• 摩尔折射率: 99.8002 cm^3
• 极化性: 37.42128 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 0.82
• LOG S: -1.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4