4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 792384
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)CC(c2c1cccc2)CNc1nc(nc(c1CC)C)N)C
• Canonical SMILES: CCc1c(NCC2CC(=O)N(c3c2cccc3)C)nc(nc1C)N
• InChI: InChI=1S/C18H23N5O/c1-4-13-11(2)21-18(19)22-17(13)20-10-12-9-16(24)23(3)15-8-6-5-7-14(12)15/h5-8,12H,4,9-10H2,1-3H3,(H3,19,20,21,22)
• InChIKey: RLLUJLDBKUUMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2-one
• 别名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.766268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08207251
• LogD (pH = 7.4): 1.3065394
• Log P: 1.8837476
• 摩尔折射率: 97.5505 cm^3
• 极化性: 35.45032 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4