6-chloro-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 336041
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C18H17ClN4O/c1-11-3-2-8-20-16(11)17(12-4-5-12)22-18(24)14-10-23-9-13(19)6-7-15(23)21-14/h2-3,6-10,12,17H,4-5H2,1H3,(H,22,24)
• InChIKey: WVIZMCQFISLWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6165285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8673298
• LogD (pH = 7.4): 2.9173157
• Log P: 2.9179883
• 摩尔折射率: 93.0063 cm^3
• 极化性: 35.11264 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.79
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4