6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 688826
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-13-3-4-16-21-15(10-23(16)9-13)17(24)20-11-18(5-6-18)12-22-8-7-19-14(22)2/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,20,24)
• InChIKey: DHXMRHUOVAYJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.57
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 92.7844 cm^3
• 极化性: 34.54689 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.669337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30960774
• LogD (pH = 7.4): 1.0875643
• Log P: 1.3310381