1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 590332
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H23N7O/c17-15-3-4-18-16(19-15)23-6-5-22(9-13(24)10-23)8-12-7-14(21-20-12)11-1-2-11/h3-4,7,11,13,24H,1-2,5-6,8-10H2,(H,20,21)(H2,17,18,19)
• InChIKey: YTRPGSJEBUHBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.4622971
• LogD (pH = 7.4): 0.53581536
• Log P: 0.67870617
• 摩尔折射率: 94.2916 cm^3
• 极化性: 34.42148 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.1714
• 质子受体: 7

Provided by Chembridge

• 质子供体: 3
• Log P: 1.15
• LOG S: -1.58
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5