2-(ethylamino)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 762593
• 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(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-20-19-21-11-16(12-22-19)18(25)23(2)13-15-9-10-24(14-15)17-7-5-4-6-8-17/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: VSHZXZGTALSEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.324844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6800139
• LogD (pH = 7.4): 1.8293368
• Log P: 1.8316151
• 摩尔折射率: 102.5503 cm^3
• 极化性: 37.25277 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6