6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 782570
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCCO)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: OCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C20H21ClN4O3/c21-15-5-2-1-4-14(15)17-12-24-11-16(19(27)22-8-3-9-26)23-18(24)20(28)25(17)10-13-6-7-13/h1-2,4-5,11-13,26H,3,6-10H2,(H,22,27)
• InChIKey: ROSZNZGDBJSTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.45328
• LogD (pH = 7.4): 1.4532799
• Log P: 1.45328
• 摩尔折射率: 106.8578 cm^3
• 极化性: 39.99708 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.39
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7