2-(2-chlorophenyl)-3-methyl-N-[(3-methyloxetan-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 543279
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1(COC1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)NCC1(C)COC1
• InChI: InChI=1S/C19H19ClN4O2/c1-19(10-26-11-19)9-22-18(25)12-7-15-17(21-8-12)24(2)16(23-15)13-5-3-4-6-14(13)20/h3-8H,9-11H2,1-2H3,(H,22,25)
• InChIKey: LZICLOHXVNLANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-3-methyl-N-[(3-methyloxetan-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-3-methyl-N-[(3-methyloxetan-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-3-methyl-N-[(3-methyloxetan-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.40835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5585084
• LogD (pH = 7.4): 2.5585654
• Log P: 2.5585663
• 摩尔折射率: 109.724 cm^3
• 极化性: 39.009342 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.35
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4