N-ethyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 624168
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N(CC(=C)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)CC(=C)C
• InChI: InChI=1S/C24H32N4O/c1-5-27(15-16(2)3)23(29)18-9-11-28(12-10-18)24-25-17(4)21-13-19-7-6-8-20(19)14-22(21)26-24/h13-14,18H,2,5-12,15H2,1,3-4H3
• InChIKey: URMDQOLHGBMGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-ethyl-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-methyl-2-propen-1-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.225709
• LogD (pH = 7.4): 4.3932576
• Log P: 4.3958874
• 摩尔折射率: 118.8386 cm^3
• 极化性: 45.944897 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4