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

• ChemBase编号: 428975
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23(12-10-16-7-4-3-5-8-16)18-9-6-11-25(15-18)19(26)13-17-14-22-21(28)24(2)20(17)27/h3-5,7-8,14,18H,6,9-13,15H2,1-2H3,(H,22,28)
• InChIKey: DJBSGKQMCHMFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-(2-{3-[methyl(2-phenylethyl)amino]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.569306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1626952
• LogD (pH = 7.4): -0.5585578
• Log P: 0.881915
• 摩尔折射率: 107.703 cm^3
• 极化性: 41.336777 Å^3
• 极化表面积: 72.96 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: 2.11
• LOG S: -3.81
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6