1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 332144
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(ccn1)NC)N1CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)Cc1cccnc1N
• InChI: InChI=1S/C16H23N7O/c1-18-14-4-6-20-16(21-14)23-8-7-22(10-13(24)11-23)9-12-3-2-5-19-15(12)17/h2-6,13,24H,7-11H2,1H3,(H2,17,19)(H,18,20,21)
• InChIKey: FAFAZWZMOGCTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496226
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.038182
• LogD (pH = 7.4): 0.06383445
• Log P: 0.3929179
• 摩尔折射率: 97.0864 cm^3
• 极化性: 34.96754 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -1.61
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4