N-methyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 469117
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)c(=O)[nH]cnc1
• Canonical SMILES: CN(C(=O)c1cnc[nH]c1=O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-21(17(24)15-12-19-14-20-16(15)23)13-18(8-4-2-5-9-18)22-10-6-3-7-11-22/h12,14H,2-11,13H2,1H3,(H,19,20,23)
• InChIKey: GHJJPTDTLUMHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: N-methyl-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.06449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1635835
• LogD (pH = 7.4): -1.0387461
• Log P: 0.27569583
• 摩尔折射率: 93.614 cm^3
• 极化性: 36.132095 Å^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.17