N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 644803
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H31N5S/c1-5-6-17-13-20(23-16(3)22-17)25-11-7-18(8-12-25)24(4)10-9-19-15(2)21-14-26-19/h13-14,18H,5-12H2,1-4H3
• InChIKey: NUDHDUOKEPSTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-methyl-1-(2-methyl-6-propylpyrimidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1257253
• LogD (pH = 7.4): 1.5325725
• Log P: 3.6163795
• 摩尔折射率: 110.4213 cm^3
• 极化性: 41.459187 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.4
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7