3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

• ChemBase编号: 679293
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: s1c(nnc1C(CCC)C)NC(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CC(c1nnc(s1)NC(=O)CCn1ccc(=O)[nH]c1=O)CCC
• InChI: InChI=1S/C14H19N5O3S/c1-3-4-9(2)12-17-18-13(23-12)15-10(20)5-7-19-8-6-11(21)16-14(19)22/h6,8-9H,3-5,7H2,1-2H3,(H,15,18,20)(H,16,21,22)
• InChIKey: CBUGCUWSBYWYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.677743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.232674
• LogD (pH = 7.4): 1.2304581
• Log P: 1.2327033
• 摩尔折射率: 87.5759 cm^3
• 极化性: 32.0736 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.61
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 7