3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 844866
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(nc(c1)CCC(=O)NCC1(Cn3c(ncc3)C)CC1)cccc2
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-15-20-9-11-24(15)14-19(7-8-19)13-21-18(25)6-5-16-12-23-10-3-2-4-17(23)22-16/h2-4,9-12H,5-8,13-14H2,1H3,(H,21,25)
• InChIKey: OWFGQJJIJHFMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.591021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0213159
• LogD (pH = 7.4): 0.4596862
• Log P: 0.7304164
• 摩尔折射率: 96.3438 cm^3
• 极化性: 36.6694 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.1
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 7