N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 572484
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H27N7/c1-2-19-15-7-10-20-18(21-15)24-12-8-14(9-13-24)17-23-22-16-6-4-3-5-11-25(16)17/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,19,20,21)
• InChIKey: KPTDVPRUQVTKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: N-ethyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8166233
• LogD (pH = 7.4): 1.8849779
• Log P: 2.0373352
• 摩尔折射率: 103.1954 cm^3
• 极化性: 36.75621 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.68
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4