N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 861661
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H32N4O3/c1-15-16(18(26)22-19(27)21-15)13-17(25)23(2)14-20(9-5-3-6-10-20)24-11-7-4-8-12-24/h3-14H2,1-2H3,(H2,21,22,26,27)
• InChIKey: SJWLDIZFBWVWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.191398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3429546
• LogD (pH = 7.4): -1.3035911
• Log P: 0.54589134
• 摩尔折射率: 105.0924 cm^3
• 极化性: 40.30993 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5