2-amino-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 548434
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C)N)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N5O2/c1-11-7-14(21-17(18)19-11)16(24)20-13-8-15(23)22(10-13)9-12-5-3-2-4-6-12/h7,12-13H,2-6,8-10H2,1H3,(H,20,24)(H2,18,19,21)
• InChIKey: OUSYTWRGPRNDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.250743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8479684
• LogD (pH = 7.4): 0.8490495
• Log P: 0.84906334
• 摩尔折射率: 91.4091 cm^3
• 极化性: 34.332077 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.41
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4