4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 632144
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)N)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C20H21N5O/c1-13-9-18(24-20(21)22-13)23-16-10-19(26)25(12-16)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-9,16H,10-12H2,1H3,(H3,21,22,23,24)
• InChIKey: SKKYKYFXJULBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(1-naphthylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.03723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19943994
• LogD (pH = 7.4): 1.2902797
• Log P: 2.055799
• 摩尔折射率: 103.6311 cm^3
• 极化性: 39.366447 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.22
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4