N-(1-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 734500
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(ncc1)C1CCN(Cc2c(=O)[nH]c(=O)[nH]c2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)9-16(25)21-15-3-6-20-24(15)14-4-7-23(8-5-14)11-13-10-19-18(27)22-17(13)26/h3,6,10,12,14H,4-5,7-9,11H2,1-2H3,(H,21,25)(H2,19,22,26,27)
• InChIKey: IYIQGJFAJLXNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.692044
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.701478
• LogD (pH = 7.4): -0.9304062
• Log P: -0.18936086
• 摩尔折射率: 112.1451 cm^3
• 极化性: 38.184795 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 6