6-methyl-2-[({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 416766
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: [nH]1c(=O)cc(nc1CNc1nc2c(cc3c(c2)CCC3)c(c1)C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H20N4O/c1-11-6-17(20-10-18-21-12(2)7-19(24)23-18)22-16-9-14-5-3-4-13(14)8-15(11)16/h6-9H,3-5,10H2,1-2H3,(H,20,22)(H,21,23,24)
• InChIKey: XTBPCOSNPZXTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-[({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)methyl]-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)amino]methyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.11273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2126658
• LogD (pH = 7.4): 3.0658689
• Log P: 3.113561
• 摩尔折射率: 97.0187 cm^3
• 极化性: 36.500305 Å^3
• 极化表面积: 66.38 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: 2
• Log P: 2.53
• LOG S: -3.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3