1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1,4-diazepan-6-ol

• ChemBase编号: 606644
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(C(=O)N2CC(CN(c3nc(NC(C)C)ccn3)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)19-14-3-6-18-16(20-14)22-8-7-21(9-13(24)10-22)15(25)17(11-23)4-5-17/h3,6,12-13,23-24H,4-5,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: JKOCRVBXXCHQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(isopropylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-4-[4-(isopropylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.341527
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0139562
• LogD (pH = 7.4): 0.041419216
• Log P: 0.17590232
• 摩尔折射率: 96.7303 cm^3
• 极化性: 35.804947 Å^3
• 极化表面积: 101.82 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: 3
• Log P: 0.79
• LOG S: -2.42
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5