2-cyclopropyl-5-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 827228
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnc([nH]c2=O)C2CC2)n[nH]c1=O
• InChI: InChI=1S/C18H24N6O3/c1-2-24-14(21-22-18(24)27)9-11-5-7-23(8-6-11)17(26)13-10-19-15(12-3-4-12)20-16(13)25/h10-12H,2-9H2,1H3,(H,22,27)(H,19,20,25)
• InChIKey: LNJFTZFRNSJCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-({4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.93567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.00390533
• LogD (pH = 7.4): -0.0070032454
• Log P: 0.004048322
• 摩尔折射率: 97.563 cm^3
• 极化性: 37.038002 Å^3
• 极化表面积: 106.47 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: -2.0
• LOG S: -1.52
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 5