N-butyl-2-[methyl({4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl})amino]acetamide

• ChemBase编号: 469474
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(C)c2c(n1)cc1c(c2)CCC1)C
• InChI: InChI=1S/C19H26N4O/c1-4-5-9-20-18(24)12-23(3)19-21-13(2)16-10-14-7-6-8-15(14)11-17(16)22-19/h10-11H,4-9,12H2,1-3H3,(H,20,24)
• InChIKey: PNXZWBLETDBMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[methyl({4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl})amino]acetamide
• IUPAC传统名: N-butyl-2-[methyl({4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl})amino]acetamide
• 别名: N-butyl-2-[methyl(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 15.374324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4174414
• LogD (pH = 7.4): 3.5672653
• Log P: 3.5695639
• 摩尔折射率: 97.3249 cm^3
• 极化性: 37.69283 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6