1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 821652
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nc(ccn1)NC)N1CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C14H21N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(8-11(22)9-21)10-13-16-4-5-17-13/h2-5,11,22H,6-10H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: VPJUTQNRKJKVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.612712
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9310812
• LogD (pH = 7.4): -0.28239828
• Log P: -0.20024483
• 摩尔折射率: 86.5112 cm^3
• 极化性: 31.556177 Å^3
• 极化表面积: 93.2 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: 1.14
• LOG S: -1.38
• 极化表面积: 93.2 Å^2
• 可自由旋转的化学键: 4