3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)azepan-2-one

• ChemBase编号: 370411
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(N2CCC(NC3C(=O)NCCCC3)CC2)cc(nc1C(C)C)C
• Canonical SMILES: O=C1NCCCCC1NC1CCN(CC1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)18-21-14(3)12-17(23-18)24-10-7-15(8-11-24)22-16-6-4-5-9-20-19(16)25/h12-13,15-16,22H,4-11H2,1-3H3,(H,20,25)
• InChIKey: DMJWCLXYTDSWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)azepan-2-one
• IUPAC传统名: 3-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}azepan-2-one
• 别名: 3-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.983558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0252688
• LogD (pH = 7.4): 0.5004572
• Log P: 2.3339467
• 摩尔折射率: 100.7289 cm^3
• 极化性: 38.419964 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4