1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 488424
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1Oc2c(c(nc(n2)C)C)C1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C19H28N6O2/c1-4-24-17(9-14-5-7-20-8-6-14)23-25(19(24)26)11-15-10-16-12(2)21-13(3)22-18(16)27-15/h14-15,20H,4-11H2,1-3H3
• InChIKey: UFLAOGHKAYZQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1359471
• LogD (pH = 7.4): -0.54894346
• Log P: 2.2654715
• 摩尔折射率: 102.44 cm^3
• 极化性: 39.126255 Å^3
• 极化表面积: 82.95 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: 1.63
• LOG S: -3.31
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5