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

• ChemBase编号: 601889
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(nc(n1C1CCN(CC1)C)CCn1c(=O)[nH]c(=O)cc1)c1occc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)c1ccco1
• InChI: InChI=1S/C18H22N6O3/c1-22-8-4-13(5-9-22)24-15(19-17(21-24)14-3-2-12-27-14)6-10-23-11-7-16(25)20-18(23)26/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,20,25,26)
• InChIKey: PAMOOXFMKBSOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.811541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2853038
• LogD (pH = 7.4): -0.57657933
• Log P: 0.5829411
• 摩尔折射率: 120.8356 cm^3
• 极化性: 37.722313 Å^3
• 极化表面积: 96.5 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 101.95 Å^2
• 可自由旋转的化学键: 5