2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(pyridin-4-yl)pyrimidine

• ChemBase编号: 320705
• 分子式: C21H20N8
• 平均质量: 384.4371
• 单一同位素质量: 384.18109268
• SMILES: n12c(nnc1CCN(c1nc(c3ccncc3)ccn1)CC2)Cc1cnccc1
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)N1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C21H20N8/c1-2-16(15-23-7-1)14-20-27-26-19-6-11-28(12-13-29(19)20)21-24-10-5-18(25-21)17-3-8-22-9-4-17/h1-5,7-10,15H,6,11-14H2
• InChIKey: LEQJEMKXDVHNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(pyridin-4-yl)pyrimidine
• 别名: 3-(3-pyridinylmethyl)-7-[4-(4-pyridinyl)-2-pyrimidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2214041
• LogD (pH = 7.4): 1.3968103
• Log P: 1.3995825
• 摩尔折射率: 111.4476 cm^3
• 极化性: 42.193893 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4