2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase编号: 323117
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC(=O)O)CNCC1)c1ccccc1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(27)8-15-9-21-6-7-24(12-15)13-16-10-22-20-18(11-23-25(20)14-16)17-4-2-1-3-5-17/h1-5,10-11,14-15,21H,6-9,12-13H2,(H,26,27)
• InChIKey: QIGZIWKBYRJNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC传统名: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-6-yl]acetic acid
• 别名: {1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Log P: -1.1374065
• 摩尔折射率: 113.7561 cm^3
• 极化性: 40.903053 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.594903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3411443
• LogD (pH = 7.4): -1.1933177

Provided by Chembridge

• Log P: 0.3
• LOG S: -4.19
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2