N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 317926
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(c2nc(nc(c2)C)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23N5O2/c1-11-8-17(22-18(19)20-11)23-9-15(16(10-23)21-12(2)24)13-4-6-14(25-3)7-5-13/h4-8,15-16H,9-10H2,1-3H3,(H,21,24)(H2,19,20,22)/t15-,16+/m0/s1
• InChIKey: VFOZWUJBAXUQKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-amino-6-methyl-4-pyrimidinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.200494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6796309
• LogD (pH = 7.4): 0.4661746
• Log P: 1.158988
• 摩尔折射率: 97.6371 cm^3
• 极化性: 36.22822 Å^3
• 极化表面积: 93.37 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: 2.33
• LOG S: -3.68
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4