N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 679787
• 分子式: C18H29N7S
• 平均质量: 375.53476
• 单一同位素质量: 375.22051496
• SMILES: n1(c(nnc1)SCCNC1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C18H29N7S/c1-4-5-16-12-17(22-14(2)21-16)25-9-6-15(7-10-25)19-8-11-26-18-23-20-13-24(18)3/h12-13,15,19H,4-11H2,1-3H3
• InChIKey: IEOFBGLEKNNYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.424643
• LogD (pH = 7.4): -0.039479643
• Log P: 2.127226
• 摩尔折射率: 110.6567 cm^3
• 极化性: 40.93955 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.78
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8