N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 844845
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C1(C(=O)N(Cc2cnc(nc2)N)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-22(9-13-7-20-17(18)21-8-13)16(25)14-6-15(24)23(11-14)10-12-2-4-19-5-3-12/h2-5,7-8,14H,6,9-11H2,1H3,(H2,18,20,21)
• InChIKey: QRFGHHAZWKSZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2912414
• LogD (pH = 7.4): -1.180898
• Log P: -1.1792482
• 摩尔折射率: 93.2351 cm^3
• 极化性: 34.826168 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.97
• LOG S: -0.01
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5