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

• ChemBase编号: 461985
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCCN1CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C24H28N6O2/c1-16-21(23(31)25-9-12-29-10-3-4-11-29)15-27-30(16)24-26-14-18-6-5-17-7-8-19(32-2)13-20(17)22(18)28-24/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,25,31)
• InChIKey: DXWWZJBVLPBYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2963712
• LogD (pH = 7.4): 2.0704055
• Log P: 2.951181
• 摩尔折射率: 125.2225 cm^3
• 极化性: 47.667427 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: 3.15
• LOG S: -4.95
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5