N-benzyl-N-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine

• ChemBase编号: 492863
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-19(26-13-7-11-22-21(26)23-16)20(27)25-12-6-10-18(15-25)24(2)14-17-8-4-3-5-9-17/h3-5,7-9,11,13,18H,6,10,12,14-15H2,1-2H3
• InChIKey: UXSYVHUPXIBKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6890863
• LogD (pH = 7.4): 0.003293271
• Log P: 1.3653408
• 摩尔折射率: 107.9733 cm^3
• 极化性: 40.292946 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.67
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4