1-(4-aminopyrimidin-2-yl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 448734
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(c2nc(ccn2)N)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)c1nccc(n1)N)C
• InChI: InChI=1S/C16H25N7O2/c1-12-13(9-23(20-12)6-7-24)8-21-4-5-22(11-14(25)10-21)16-18-3-2-15(17)19-16/h2-3,9,14,24-25H,4-8,10-11H2,1H3,(H2,17,18,19)
• InChIKey: ZVCRPIQTXPYAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445208
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.406654
• LogD (pH = 7.4): -1.005427
• Log P: -0.58751714
• 摩尔折射率: 108.5232 cm^3
• 极化性: 35.71209 Å^3
• 极化表面积: 116.56 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: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -1.85
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5