1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 564793
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C26H32N6O2/c1-17-23(25(33)31(3)16-18-6-5-11-30(2)15-18)14-28-32(17)26-27-13-20-8-7-19-12-21(34-4)9-10-22(19)24(20)29-26/h9-10,12-14,18H,5-8,11,15-16H2,1-4H3
• InChIKey: DXQMQSPMUDESMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-[(1-methyl-3-piperidinyl)methyl]-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): 0.15726624
• LogD (pH = 7.4): 1.8118373
• Log P: 3.2793787
• 摩尔折射率: 134.7294 cm^3
• 极化性: 51.34912 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4