(1s,4s)-N1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)cyclohexane-1,4-diamine

• ChemBase编号: 506422
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(cnn1cc(cn2)CN[C@@H]1CC[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NCc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H23N5/c20-16-6-8-17(9-7-16)21-10-14-11-22-19-18(12-23-24(19)13-14)15-4-2-1-3-5-15/h1-5,11-13,16-17,21H,6-10,20H2/t16-,17+
• InChIKey: RYJUCJVHJIVRIZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)cyclohexane-1,4-diamine
• 别名: cis-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]cyclohexane-1,4-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0221877
• LogD (pH = 7.4): -2.5719733
• Log P: 2.164217
• 摩尔折射率: 106.499 cm^3
• 极化性: 38.60989 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.4
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4