1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 573166
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1nc2n(c1)cc(cn2)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-22-6-2-13(3-7-22)14-4-8-23(9-5-14)17(25)16-12-24-11-15(19)10-20-18(24)21-16/h10-14H,2-9H2,1H3
• InChIKey: POMBUVICUDAWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0897639
• LogD (pH = 7.4): -0.61256987
• Log P: 1.207259
• 摩尔折射率: 100.4593 cm^3
• 极化性: 37.49283 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.1
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2