3-[methyl({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl})amino]propan-1-ol

• ChemBase编号: 367994
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H26N6O2/c1-23(9-4-14-26)17-6-5-16(15-22-17)18(27)24-10-3-11-25(13-12-24)19-20-7-2-8-21-19/h2,5-8,15,26H,3-4,9-14H2,1H3
• InChIKey: OUQPRWFUJMQZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl})amino]propan-1-ol
• IUPAC传统名: 3-[methyl({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl})amino]propan-1-ol
• 别名: 3-(methyl{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.58363175
• LogD (pH = 7.4): 0.6780493
• Log P: 0.67940015
• 摩尔折射率: 106.697 cm^3
• 极化性: 38.83747 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6