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

• ChemBase编号: 662566
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc(nc1Cc1c(=O)n(c(=O)[nH]c1)C)C1CCCC1)c1ncccc1
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)Cc1nc(nn1c1ccccn1)C1CCCC1
• InChI: InChI=1S/C18H20N6O2/c1-23-17(25)13(11-20-18(23)26)10-15-21-16(12-6-2-3-7-12)22-24(15)14-8-4-5-9-19-14/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,20,26)
• InChIKey: ZJCIYSPGMKWQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.645849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3277864
• LogD (pH = 7.4): 2.3275864
• Log P: 2.3278313
• 摩尔折射率: 96.2625 cm^3
• 极化性: 35.89306 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4