2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 743418
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(N2CC(c3n(CC(=O)N)ccn3)CCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12-13(2)21-18(23(3)4)22-16(12)24-8-5-6-14(10-24)17-20-7-9-25(17)11-15(19)26/h7,9,14H,5-6,8,10-11H2,1-4H3,(H2,19,26)
• InChIKey: OYGBJJZWZWHNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.329179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0560473
• LogD (pH = 7.4): 1.0800632
• Log P: 1.5087794
• 摩尔折射率: 103.3129 cm^3
• 极化性: 37.7468 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5