1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 699381
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C25H30N6O2/c1-16-22(24(32)30(3)19-9-11-29(2)12-10-19)15-27-31(16)25-26-14-18-6-5-17-7-8-20(33-4)13-21(17)23(18)28-25/h7-8,13-15,19H,5-6,9-12H2,1-4H3
• InChIKey: QVWYHHOKRXWYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-(1-methyl-4-piperidinyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0924116
• LogD (pH = 7.4): 1.6600173
• Log P: 2.7772212
• 摩尔折射率: 130.0102 cm^3
• 极化性: 49.50942 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.44
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3