6-chloro-N,N-dimethyl-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 756590
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCOCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOCC1)cc(cc2)Cl)C
• InChI: InChI=1S/C15H19ClN4O2/c1-18(2)15(21)14-12(10-19-5-7-22-8-6-19)20-9-11(16)3-4-13(20)17-14/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: XJJXMRHEZFWJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化性: 32.429752 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5746136
• LogD (pH = 7.4): 0.6886691
• Log P: 0.6903343
• 摩尔折射率: 86.7357 cm^3

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.5