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

• ChemBase编号: 389068
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCN[C@@H](C1)C)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O2/c1-3-9-27-18(15-6-4-5-7-16(15)22)13-26-12-17(24-19(26)21(27)29)20(28)25-10-8-23-14(2)11-25/h3-7,12-14,23H,1,8-11H2,2H3/t14-/m1/s1
• InChIKey: KJZWWKLUGZCHFX-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21161653
• LogD (pH = 7.4): 1.5140306
• Log P: 2.1384175
• 摩尔折射率: 112.9917 cm^3
• 极化性: 42.462437 Å^3
• 极化表面积: 70.47 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: 1.37
• LOG S: -3.37
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 4