N-methyl-2,4-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 547820
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]c1=O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21(16(24)14-12-19-17(25)20-15(14)23)13-18(8-4-2-5-9-18)22-10-6-3-7-11-22/h12H,2-11,13H2,1H3,(H2,19,20,23,25)
• InChIKey: PQEBXOKIMJCROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,4-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2,4-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-methyl-2,4-dioxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.912872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.471123
• LogD (pH = 7.4): -1.4025909
• Log P: -0.1942979
• 摩尔折射率: 94.7241 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.86
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4