5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 715375
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC1CN(CCC1)C)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C27H32N6O2/c1-32-11-3-4-17(16-32)13-28-26(34)23-15-30-33(25(23)19-6-7-19)27-29-14-20-8-5-18-9-10-21(35-2)12-22(18)24(20)31-27/h9-10,12,14-15,17,19H,3-8,11,13,16H2,1-2H3,(H,28,34)
• InChIKey: IHEBWKWZFYVGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35400066
• LogD (pH = 7.4): 2.006388
• Log P: 3.479472
• 摩尔折射率: 137.0261 cm^3
• 极化性: 52.46327 Å^3
• 极化表面积: 85.17 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: 2.74
• LOG S: -5.98
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5