1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 377315
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1n2c(cc1CN1CCN(c3ncccn3)CCC1)CNCC2
• Canonical SMILES: c1cnc(nc1)N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H23N7/c1-3-18-16(19-4-1)22-7-2-6-21(9-10-22)13-14-11-15-12-17-5-8-23(15)20-14/h1,3-4,11,17H,2,5-10,12-13H2
• InChIKey: ITFBPBHFGWXXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1848662
• LogD (pH = 7.4): -0.25729597
• Log P: 0.28427473
• 摩尔折射率: 102.1627 cm^3
• 极化性: 34.165245 Å^3
• 极化表面积: 62.11 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: 1
• Log P: -0.08
• LOG S: -1.72
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3