1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase编号: 780736
• 分子式: C20H27N5S
• 平均质量: 369.52688
• 单一同位素质量: 369.19871689
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NC2CCSC2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C20H27N5S/c1-14-3-4-18(15(2)22-14)19-5-9-21-20(24-19)25-10-6-16(7-11-25)23-17-8-12-26-13-17/h3-5,9,16-17,23H,6-8,10-13H2,1-2H3
• InChIKey: HMWLLWLMCRNLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(thiolan-3-yl)piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-(tetrahydro-3-thienyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5152646
• LogD (pH = 7.4): -0.38502172
• Log P: 2.19526
• 摩尔折射率: 108.7853 cm^3
• 极化性: 42.988552 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.13
• LOG S: -3.56
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4