1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 706719
• 分子式: C26H31N7O
• 平均质量: 457.57064
• 单一同位素质量: 457.25900865
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCN(CC1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H31N7O/c1-31-12-14-32(15-13-31)11-10-27-25(34)22-17-29-33(24(22)19-7-8-19)26-28-16-20-9-6-18-4-2-3-5-21(18)23(20)30-26/h2-5,16-17,19H,6-15H2,1H3,(H,27,34)
• InChIKey: JCLCBPAHDMYEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33138847
• LogD (pH = 7.4): 2.1056514
• Log P: 2.9739437
• 摩尔折射率: 134.4618 cm^3
• 极化性: 51.476673 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.55
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6