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

• ChemBase编号: 526463
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(c3ncnn3C)ccn2)CC1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N9/c1-26-18(21-13-22-26)15-6-9-20-19(23-15)27-11-7-14(8-12-27)17-25-24-16-5-3-2-4-10-28(16)17/h6,9,13-14H,2-5,7-8,10-12H2,1H3
• InChIKey: NOLFZHYNBYGJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidine
• 别名: 3-{1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7628387
• LogD (pH = 7.4): 1.7652222
• Log P: 1.7652526
• 摩尔折射率: 130.7466 cm^3
• 极化性: 39.91655 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3