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

• ChemBase编号: 664339
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cc1c(c2)CCC1)Cc1cccnc1
• InChI: InChI=1S/C19H20N4/c1-13-17-9-15-6-3-7-16(15)10-18(17)22-19(21-13)23(2)12-14-5-4-8-20-11-14/h4-5,8-11H,3,6-7,12H2,1-2H3
• InChIKey: ZIXNWFOXEDMWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-(pyridin-3-ylmethyl)-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• IUPAC传统名: N,4-dimethyl-N-(pyridin-3-ylmethyl)-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• 别名: N,4-dimethyl-N-(pyridin-3-ylmethyl)-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): 3.6197767
• LogD (pH = 7.4): 3.8541913
• Log P: 3.8577487
• 摩尔折射率: 93.1035 cm^3
• 极化性: 36.00256 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: 3.47
• LOG S: -3.08
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3