N-[(1-methylpyrrolidin-3-yl)methyl]-3-(pyrimidin-2-yloxy)benzamide

• ChemBase编号: 622546
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(NCC1CN(CC1)C)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C17H20N4O2/c1-21-9-6-13(12-21)11-20-16(22)14-4-2-5-15(10-14)23-17-18-7-3-8-19-17/h2-5,7-8,10,13H,6,9,11-12H2,1H3,(H,20,22)
• InChIKey: UVZKWRHEEIAMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(pyrimidin-2-yloxy)benzamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(pyrimidin-2-yloxy)benzamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(pyrimidin-2-yloxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.464219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8226364
• LogD (pH = 7.4): -0.23800594
• Log P: 1.38752
• 摩尔折射率: 88.4535 cm^3
• 极化性: 33.554592 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.55
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5