2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 682091
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1Cc2n(cnc2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H17N5/c1-11-6-12(2)18-15(14(11)7-16)19-4-3-5-20-10-17-8-13(20)9-19/h6,8,10H,3-5,9H2,1-2H3
• InChIKey: WUDBUGFVTMTCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0816529
• LogD (pH = 7.4): 1.5640429
• Log P: 1.5970776
• 摩尔折射率: 79.2355 cm^3
• 极化性: 28.89347 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.54
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 1