2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 515347
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCC2(CCN(CC2)C)c2ccccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-3-21-19-22-13-16(14-23-19)18(26)24-15-20(9-11-25(2)12-10-20)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,26)(H,21,22,23)
• InChIKey: RBERDWQTFLRRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.707824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5033038
• LogD (pH = 7.4): 0.14289816
• Log P: 1.6316357
• 摩尔折射率: 106.348 cm^3
• 极化性: 39.478493 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: 1.54
• LOG S: -3.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6