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

• ChemBase编号: 627141
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H21N5O/c1-13-4-3-8-22-10-15(21-16(13)22)17(24)20-11-18(5-6-18)12-23-9-7-19-14(23)2/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,20,24)
• InChIKey: NQZXJWASCXCOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-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

JChem

• Acid pKa: 14.656378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3105176
• LogD (pH = 7.4): 1.087576
• Log P: 1.3310381
• 摩尔折射率: 92.7844 cm^3
• 极化性: 34.54813 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• 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