2-methyl-6-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 396724
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2cc3c(N(CCC3)C)cc2)CCC1
• Canonical SMILES: CN1CCCc2c1ccc(c2)CN1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H28N4O/c1-15-22-19(12-21(26)23-15)18-6-4-10-25(14-18)13-16-7-8-20-17(11-16)5-3-9-24(20)2/h7-8,11-12,18H,3-6,9-10,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: RGMQQGSKRDGGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.585117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1491748
• LogD (pH = 7.4): 0.32032913
• Log P: 1.5806447
• 摩尔折射率: 107.5423 cm^3
• 极化性: 40.04731 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3