1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase编号: 752924
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(C(=O)N)(CN(Cc2cnc(nc2)NCc2ccccc2)CCC1)C
• Canonical SMILES: NC(=O)C1(C)CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-19(17(20)25)8-5-9-24(14-19)13-16-11-22-18(23-12-16)21-10-15-6-3-2-4-7-15/h2-4,6-7,11-12H,5,8-10,13-14H2,1H3,(H2,20,25)(H,21,22,23)
• InChIKey: YBSFHCJFFNXUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.589371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96483743
• LogD (pH = 7.4): 0.79774934
• Log P: 1.8452593
• 摩尔折射率: 100.5685 cm^3
• 极化性: 37.84641 Å^3
• 极化表面积: 84.14 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: 1.21
• LOG S: -2.71
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6