N-butyl-N-methyl-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 498850
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n(ccn1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1nccn1C)C)cccc2)C
• InChI: InChI=1S/C20H28N6O/c1-5-6-11-25(4)20(27)19-16(26-12-8-7-9-17(26)22-19)14-23(2)15-18-21-10-13-24(18)3/h7-10,12-13H,5-6,11,14-15H2,1-4H3
• InChIKey: CMMNJSMXGDAGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79904
• LogD (pH = 7.4): 1.5043199
• Log P: 1.5315347
• 摩尔折射率: 108.5211 cm^3
• 极化性: 40.55014 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.11
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6