1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 650253
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C(=O)(N1CC(CN(c2nc(ccn2)NC)CC1)O)N1CCCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)C(=O)N1CCCC1
• InChI: InChI=1S/C15H24N6O2/c1-16-13-4-5-17-14(18-13)20-8-9-21(11-12(22)10-20)15(23)19-6-2-3-7-19/h4-5,12,22H,2-3,6-11H2,1H3,(H,16,17,18)
• InChIKey: SHBSNJUYVIMGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.475451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3449602
• LogD (pH = 7.4): -0.28083646
• Log P: -0.13291597
• 摩尔折射率: 89.8991 cm^3
• 极化性: 32.637985 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 2