N-butyl-N-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 533676
• 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(Cc1nc(c[nH]1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1[nH]cc(n1)C)C)cccc2)C
• InChI: InChI=1S/C20H28N6O/c1-5-6-10-25(4)20(27)19-16(26-11-8-7-9-18(26)23-19)13-24(3)14-17-21-12-15(2)22-17/h7-9,11-12H,5-6,10,13-14H2,1-4H3,(H,21,22)
• InChIKey: QXPVFQOABVHLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[(4-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[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6254253
• LogD (pH = 7.4): 1.4103312
• Log P: 1.4392288
• 摩尔折射率: 108.2159 cm^3
• 极化性: 40.555023 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6