1-(dimethylamino)-3-(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazin-1-yl)propan-2-ol

• ChemBase编号: 624505
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC(CN(C)C)O)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)O)C
• InChI: InChI=1S/C21H31N5O/c1-15-19-11-16-5-4-6-17(16)12-20(19)23-21(22-15)26-9-7-25(8-10-26)14-18(27)13-24(2)3/h11-12,18,27H,4-10,13-14H2,1-3H3
• InChIKey: VXBKHKRLVXXXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazin-1-yl)propan-2-ol
• 别名: 1-(dimethylamino)-3-[4-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperazin-1-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.517479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2313236
• LogD (pH = 7.4): 0.83451056
• Log P: 2.5863774
• 摩尔折射率: 110.6795 cm^3
• 极化性: 43.119564 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5