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

• ChemBase编号: 580235
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1c(N2CCC(CC2)NCCc2ncsc2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C21H25N5S/c1-16-13-20(25-21(24-16)17-5-3-2-4-6-17)26-11-8-18(9-12-26)22-10-7-19-14-27-15-23-19/h2-6,13-15,18,22H,7-12H2,1H3
• InChIKey: NBXPYGNFERAZCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38262218
• LogD (pH = 7.4): 1.4022927
• Log P: 3.6838212
• 摩尔折射率: 121.6216 cm^3
• 极化性: 42.687553 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6