3-(2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 738399
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(N2CCC(CC2)NCCc2[nH]c(=O)[nH]n2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H25N7O/c1-14-13-18(24-19(22-14)15-5-3-2-4-6-15)27-11-8-16(9-12-27)21-10-7-17-23-20(28)26-25-17/h2-6,13,16,21H,7-12H2,1H3,(H2,23,25,26,28)
• InChIKey: KSJXXKJNKSDONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.423704
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9156058
• LogD (pH = 7.4): 1.1142992
• Log P: 2.0290294
• 摩尔折射率: 118.9293 cm^3
• 极化性: 41.426186 Å^3
• 极化表面积: 94.54 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: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6