2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 791400
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-22-14-18(21(27)23-16)13-20(26)25-11-6-9-19(15-25)24(2)12-10-17-7-4-3-5-8-17/h3-5,7-8,14,19H,6,9-13,15H2,1-2H3,(H,22,23,27)
• InChIKey: JJBXFWSENVTXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.426423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0347695
• LogD (pH = 7.4): -0.4307682
• Log P: 0.69722307
• 摩尔折射率: 106.1867 cm^3
• 极化性: 40.846203 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6