1-(4-aminopyrimidin-2-yl)-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 409806
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)c2cnc(nc2)NC)CC1)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C15H20N8O2/c1-17-14-19-6-10(7-20-14)13(25)22-4-5-23(9-11(24)8-22)15-18-3-2-12(16)21-15/h2-3,6-7,11,24H,4-5,8-9H2,1H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: CMTGNPRVNPGIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-[2-(methylamino)pyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.457801
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.1213572
• LogD (pH = 7.4): -1.047129
• Log P: -0.87199587
• 摩尔折射率: 95.8692 cm^3
• 极化性: 33.644295 Å^3
• 极化表面积: 133.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.7
• 极化表面积: 133.39 Å^2
• 可自由旋转的化学键: 3