N-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 317301
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N5O4/c1-13-10-24(19(28)22-17(13)26)12-16(25)23-7-3-4-14(11-23)8-21-18(27)15-5-2-6-20-9-15/h2,5-6,9-10,14H,3-4,7-8,11-12H2,1H3,(H,21,27)(H,22,26,28)
• InChIKey: RQOGJJAHOCKMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.001343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95410675
• LogD (pH = 7.4): -0.95012623
• Log P: -0.9489877
• 摩尔折射率: 100.9817 cm^3
• 极化性: 38.226357 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.08
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 5