N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 585909
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCC2CCN(Cc3ccccc3)CC2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-20-19-22-12-17(13-23-19)18(25)21-11-15-7-9-24(10-8-15)14-16-5-3-2-4-6-16/h2-6,12-13,15H,7-11,14H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: HMDRADILBWOOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.727932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7606955
• LogD (pH = 7.4): -0.21670164
• Log P: 1.4874959
• 摩尔折射率: 101.7189 cm^3
• 极化性: 37.635574 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6