N-[(3S)-1-benzylpiperidin-3-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 528923
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-21-11-16(12-22-19)18(25)23-17-9-6-10-24(14-17)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,23,25)(H,20,21,22)/t17-/m0/s1
• InChIKey: PEDVGQGISXGMEX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpiperidin-3-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpiperidin-3-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(3S)-1-benzyl-3-piperidinyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.80505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51376694
• LogD (pH = 7.4): 1.2335045
• Log P: 1.841106
• 摩尔折射率: 101.4287 cm^3
• 极化性: 37.63547 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: 1.52
• LOG S: -2.97
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6