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

• ChemBase编号: 627560
• 分子式: C18H24ClN5S
• 平均质量: 377.93466
• 单一同位素质量: 377.14409447
• SMILES: n1c(sc(c1Cl)CN1CCC(c2ncncc2C)CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCC(CC1)c1ncncc1C)N1CCCC1
• InChI: InChI=1S/C18H24ClN5S/c1-13-10-20-12-21-16(13)14-4-8-23(9-5-14)11-15-17(19)22-18(25-15)24-6-2-3-7-24/h10,12,14H,2-9,11H2,1H3
• InChIKey: ZDAFWUJGPBMGKA-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-4-yl)-5-methylpyrimidine
• IUPAC传统名: 4-(1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• 别名: 4-{1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8232579
• LogD (pH = 7.4): 3.4176762
• Log P: 3.7191713
• 摩尔折射率: 104.9954 cm^3
• 极化性: 39.182667 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: 0.87
• LOG S: -1.69
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4