N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine

• ChemBase编号: 749936
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(c1nc(C)c2c(n1)cc1c(c2)CCC1)C)O
• InChI: InChI=1S/C17H23N3O2/c1-11-15-7-12-5-4-6-13(12)8-16(15)19-17(18-11)20(2)9-14(21)10-22-3/h7-8,14,21H,4-6,9-10H2,1-3H3
• InChIKey: UNAYYDIOKDZANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• 别名: 1-methoxy-3-[methyl(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)amino]propan-2-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.81
• 极化表面积: 58.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.080106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5007854
• LogD (pH = 7.4): 2.6709578
• Log P: 2.6736376
• 摩尔折射率: 87.6538 cm^3
• 极化性: 34.103767 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5