3-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 759025
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(nc(c(c1NC1C(=O)NCCCC1)C)C)N1CCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-11-12(2)18-16(21-9-5-6-10-21)20-14(11)19-13-7-3-4-8-17-15(13)22/h13H,3-10H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: ORARZXYKQRPAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: 3-{[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}azepan-2-one
• 别名: 3-{[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.090276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27854496
• LogD (pH = 7.4): 1.6059153
• Log P: 1.9114292
• 摩尔折射率: 89.4687 cm^3
• 极化性: 32.520557 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.94
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3