N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 859850
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(=O)[nH]cnc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22-10-8-16(9-11-22)23(12-7-15-5-3-2-4-6-15)19(25)17-13-20-14-21-18(17)24/h2-6,13-14,16H,7-12H2,1H3,(H,20,21,24)
• InChIKey: YUDIAYXUEDCSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-4-oxo-N-(2-phenylethyl)-3H-pyrimidine-5-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-6-oxo-N-(2-phenylethyl)-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.237802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1568873
• LogD (pH = 7.4): -0.41018152
• Log P: 0.40041867
• 摩尔折射率: 97.3678 cm^3
• 极化性: 37.2401 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5