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

• ChemBase编号: 369805
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C16H20N6O2/c1-17-16-19-8-12(9-20-16)15(24)22-7-6-21(10-14(23)11-22)13-2-4-18-5-3-13/h2-5,8-9,14,23H,6-7,10-11H2,1H3,(H,17,19,20)
• InChIKey: BCMYJHYSRCPULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5934341
• LogD (pH = 7.4): -1.4417411
• Log P: -0.61047554
• 摩尔折射率: 92.0881 cm^3
• 极化性: 33.334072 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: -2.17
• LOG S: -1.05
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 3