2-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 380657
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-12-14(10-21-18(22-12)23(2)3)17(27)24-7-4-13(5-8-24)16-20-6-9-25(16)11-15(19)26/h6,9-10,13H,4-5,7-8,11H2,1-3H3,(H2,19,26)
• InChIKey: PELWUFDTLMRREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-[2-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.562501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.209623
• LogD (pH = 7.4): -0.5911904
• Log P: -0.5650584
• 摩尔折射率: 102.5554 cm^3
• 极化性: 37.79881 Å^3
• 极化表面积: 110.24 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5