1-methyl-4-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 635090
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(=O)N(CC(C1)NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: O=C1CC(CN1C)NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C21H27N5O/c1-15-22-9-6-20(23-15)16-4-3-5-19(12-16)26-10-7-17(8-11-26)24-18-13-21(27)25(2)14-18/h3-6,9,12,17-18,24H,7-8,10-11,13-14H2,1-2H3
• InChIKey: KOUSDGGWKVNNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-methyl-4-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.520379
• LogD (pH = 7.4): -0.13345906
• Log P: 1.7088073
• 摩尔折射率: 106.7967 cm^3
• 极化性: 42.09761 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4