6-(3-chlorophenyl)-2-(2-methylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 425363
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-3-9-26-18(15-7-4-8-16(22)11-15)13-24-12-17(23-19(24)21(26)28)20(27)25-10-5-6-14(25)2/h3-4,7-8,11-14H,1,5-6,9-10H2,2H3
• InChIKey: ZIPKDUXMDQCJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-(2-methylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-2-(2-methylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-[(2-methylpyrrolidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0801432
• LogD (pH = 7.4): 3.0801435
• Log P: 3.0801435
• 摩尔折射率: 109.7773 cm^3
• 极化性: 40.924187 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.32
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4