N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 639885
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O3/c1-12-10-23-11-13(6-7-16(23)21-12)17(25)20-8-9-24-19(27)15-5-3-2-4-14(15)18(26)22-24/h2-7,10-11H,8-9H2,1H3,(H,20,25)(H,22,26)
• InChIKey: HZUASGHUKBWLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5240899
• LogD (pH = 7.4): 0.111690044
• Log P: 0.13275243
• 摩尔折射率: 100.0455 cm^3
• 极化性: 36.159996 Å^3
• 极化表面积: 95.81 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: 2
• Log P: -0.2
• LOG S: -2.99
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 4