1-(6-cyclopropylpyrimidin-4-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 715989
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CC(CN(c3cc(C4CC4)ncn3)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-25-11-18(4-5-18)17(24)22-7-6-21(9-14(23)10-22)16-8-15(13-2-3-13)19-12-20-16/h8,12-14,23H,2-7,9-11H2,1H3
• InChIKey: JJCCOEWJIINTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50183
• LogD (pH = 7.4): 0.79969174
• Log P: 0.8052481
• 摩尔折射率: 94.165 cm^3
• 极化性: 35.75811 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5