2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidine

• ChemBase编号: 552793
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCCN(c1ncccn1)C2
• Canonical SMILES: c1cnc(nc1)N1CCCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H24N8/c1-4-21-19(22-5-1)25-7-3-9-27-17(14-25)10-16(23-27)12-24-6-2-8-26-15-20-11-18(26)13-24/h1,4-5,10-11,15H,2-3,6-9,12-14H2
• InChIKey: ZEFZEOKXIZOJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidine
• IUPAC传统名: 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyrimidine
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3355433
• LogD (pH = 7.4): 0.29254618
• Log P: 0.45831817
• 摩尔折射率: 116.6453 cm^3
• 极化性: 38.969494 Å^3
• 极化表面积: 67.9 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.11
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 3