2-(propan-2-yl)-4-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 491386
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H30N6/c1-15(2)19-21-10-7-17(22-19)14-25-12-8-16(9-13-25)20-24-23-18-6-4-3-5-11-26(18)20/h7,10,15-16H,3-6,8-9,11-14H2,1-2H3
• InChIKey: DEJZALDLRTUPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-isopropyl-4-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• 别名: 3-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90445334
• LogD (pH = 7.4): 2.3178754
• Log P: 2.4850063
• 摩尔折射率: 105.4112 cm^3
• 极化性: 39.60046 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.28
• LOG S: -1.87
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4