1-{2-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 794278
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(=O)[nH]c(=O)cc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ccc(=O)[nH]c1=O)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O2/c1-12(2)11-13-19-15(23(21-13)14-5-3-4-8-18-14)6-9-22-10-7-16(24)20-17(22)25/h3-5,7-8,10,12H,6,9,11H2,1-2H3,(H,20,24,25)
• InChIKey: GPGRMQFYOYWYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3692286
• LogD (pH = 7.4): 2.3674335
• Log P: 2.3693004
• 摩尔折射率: 93.5983 cm^3
• 极化性: 34.777676 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6