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

• ChemBase编号: 571302
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1c(N2CCC(NCc3nc(sc3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1csc(n1)C
• InChI: InChI=1S/C21H25N5S/c1-15-12-20(25-21(23-15)17-6-4-3-5-7-17)26-10-8-18(9-11-26)22-13-19-14-27-16(2)24-19/h3-7,12,14,18,22H,8-11,13H2,1-2H3
• InChIKey: KMDCBUQGIGIGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33393124
• LogD (pH = 7.4): 2.8244245
• Log P: 3.730907
• 摩尔折射率: 121.3629 cm^3
• 极化性: 42.68746 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.51
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5