N-cyclopropyl-2,4-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 764879
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(C(=O)N(C2CC2)Cc2cnccc2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C14H14N4O3/c19-12-11(7-16-14(21)17-12)13(20)18(10-3-4-10)8-9-2-1-5-15-6-9/h1-2,5-7,10H,3-4,8H2,(H2,16,17,19,21)
• InChIKey: LWFNFAYNGLRKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,4-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,4-dioxo-N-(pyridin-3-ylmethyl)-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2,4-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.09
• LOG S: -0.37
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.7276701
• LogD (pH = 7.4): -0.66759056
• Log P: -0.65527314
• 摩尔折射率: 73.3261 cm^3
• 极化性: 28.001556 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.973648
• 质子受体: 4
• 质子供体: 2