1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 554807
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: n1c(nc(cc1N1CCC(NCc2nccs2)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1nccs1
• InChI: InChI=1S/C18H26N6S/c1-14-12-16(22-18(21-14)24-7-2-3-8-24)23-9-4-15(5-10-23)20-13-17-19-6-11-25-17/h6,11-12,15,20H,2-5,7-10,13H2,1H3
• InChIKey: CBGVGQUJCULMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9304208
• LogD (pH = 7.4): 1.0947716
• Log P: 2.176425
• 摩尔折射率: 103.2759 cm^3
• 极化性: 38.437977 Å^3
• 极化表面积: 57.18 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: 3.18
• LOG S: -3.52
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5