1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 758141
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O/c27-18-5-2-10-26(16-18)19-6-8-22-20(23-19)25-11-3-9-24(12-13-25)15-17-4-1-7-21-14-17/h1,4,6-8,14,18,27H,2-3,5,9-13,15-16H2
• InChIKey: PSNUUCYRIPMFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0506779
• LogD (pH = 7.4): 1.0812409
• Log P: 1.7284093
• 摩尔折射率: 108.7137 cm^3
• 极化性: 40.451706 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.16
• LOG S: -0.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4