6-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 479298
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H27N7O3/c1-21(2)11-14-19-20-16(23(14)4)12-6-8-25(9-7-12)17(27)13-10-15(26)24(5)18(28)22(13)3/h10,12H,6-9,11H2,1-5H3
• InChIKey: KHHMMTNXQJUUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6267114
• LogD (pH = 7.4): -1.6391577
• Log P: -1.5878184
• 摩尔折射率: 106.8579 cm^3
• 极化性: 39.185543 Å^3
• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.84
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 4