4-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)quinazoline

• ChemBase编号: 659832
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c1-15-12-27-13-16(6-7-19(27)24-15)21(28)26-10-8-25(9-11-26)20-17-4-2-3-5-18(17)22-14-23-20/h2-7,12-14H,8-11H2,1H3
• InChIKey: SKUGHDGJVMVYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)quinazoline
• 别名: 4-{4-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperazin-1-yl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2568505
• LogD (pH = 7.4): 1.9519109
• Log P: 1.9734261
• 摩尔折射率: 109.0043 cm^3
• 极化性: 40.973553 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -3.67
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2