N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6H,7H,8H-cyclopenta[g]quinazolin-2-amine

• ChemBase编号: 824114
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N(Cc1ncccc1C)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cc1c(c2)CCC1)Cc1ncccc1C
• InChI: InChI=1S/C20H22N4/c1-13-6-5-9-21-19(13)12-24(3)20-22-14(2)17-10-15-7-4-8-16(15)11-18(17)23-20/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: DHKIENRZKXGEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• IUPAC传统名: N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• 别名: N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.236288
• LogD (pH = 7.4): 4.449414
• Log P: 4.452642
• 摩尔折射率: 97.6225 cm^3
• 极化性: 37.770424 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.58
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3