N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-cyclopropylpyrimidine-5-carboxamide

• ChemBase编号: 531152
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(ncc(C(=O)NCCC2CN(Cc3ccccc3)CC2)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21(19-12-23-20(24-13-19)18-6-7-18)22-10-8-17-9-11-25(15-17)14-16-4-2-1-3-5-16/h1-5,12-13,17-18H,6-11,14-15H2,(H,22,26)
• InChIKey: VPQNTVPXJSINHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-cyclopropylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-cyclopropylpyrimidine-5-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-cyclopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0233657
• LogD (pH = 7.4): 0.34423873
• Log P: 2.471468
• 摩尔折射率: 103.6027 cm^3
• 极化性: 39.375202 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7