N-[2-(methylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 537070
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCNC)cc1
• Canonical SMILES: CNCCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c1-19-8-9-20-16-5-4-15(14-23-16)17(26)24-10-3-11-25(13-12-24)18-21-6-2-7-22-18/h2,4-7,14,19H,3,8-13H2,1H3,(H,20,23)
• InChIKey: BEKUZRIFYJQXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(methylamino)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N'-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8701303
• LogD (pH = 7.4): -1.7831273
• Log P: 0.30987325
• 摩尔折射率: 104.0289 cm^3
• 极化性: 37.888798 Å^3
• 极化表面积: 86.28 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: 2
• Log P: 0.43
• LOG S: -2.16
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6