4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 652368
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c12nc(cc(c1cc1c(c2)CCC1)C)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H20N4/c1-12-6-18(19-9-13-10-20-22(2)11-13)21-17-8-15-5-3-4-14(15)7-16(12)17/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,21)
• InChIKey: RFGZPEHUROSLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: 4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 3.6742575
• Log P: 3.8715763
• 摩尔折射率: 101.925 cm^3
• 极化性: 34.51186 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.414051

Provided by Chembridge

• Log P: 3.58
• LOG S: -4.39
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1