6-chloro-N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 622443
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1)cc(cc2)Cl)C
• InChI: InChI=1S/C15H19ClN4O/c1-18(2)15(21)14-12(10-19-7-3-4-8-19)20-9-11(16)5-6-13(20)17-14/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: DKTVYRUFOLHNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42943832
• LogD (pH = 7.4): 1.0849233
• Log P: 1.3146322
• 摩尔折射率: 85.2022 cm^3
• 极化性: 31.707314 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.95
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3