6-chloro-N-(3-hydroxypropyl)-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 854185
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1c(C)nc2n1cc(Cl)cc2)Cc1cccnc1
• InChI: InChI=1S/C18H19ClN4O2/c1-13-17(23-12-15(19)5-6-16(23)21-13)18(25)22(8-3-9-24)11-14-4-2-7-20-10-14/h2,4-7,10,12,24H,3,8-9,11H2,1H3
• InChIKey: PHGOPTZVCACBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(3-hydroxypropyl)-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-(3-hydroxypropyl)-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-(3-hydroxypropyl)-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45591378
• LogD (pH = 7.4): 0.58777297
• Log P: 0.58961624
• 摩尔折射率: 97.6954 cm^3
• 极化性: 36.477524 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.57
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6