1-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 479064
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(nc(c1)CN1CCN(c3ncccn3)CCC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O/c1-16(27)25-9-4-10-26-18(15-25)13-17(22-26)14-23-7-3-8-24(12-11-23)19-20-5-2-6-21-19/h2,5-6,13H,3-4,7-12,14-15H2,1H3
• InChIKey: XFQZJHNFRQMVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: 5-acetyl-2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-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): -1.4750565
• LogD (pH = 7.4): -0.16907914
• Log P: -0.045823257
• 摩尔折射率: 116.594 cm^3
• 极化性: 39.463184 Å^3
• 极化表面积: 70.39 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: 0.27
• LOG S: -3.43
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3