4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

• ChemBase编号: 696039
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)C)N)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H21N5O/c1-11-6-16(22-18(19)20-11)21-14-9-17(24)23(10-14)15-7-12-4-2-3-5-13(12)8-15/h2-6,14-15H,7-10H2,1H3,(H3,19,20,21,22)
• InChIKey: JZAUZYVJVJIBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.6891197
• Log P: 1.454639
• 摩尔折射率: 94.9157 cm^3
• 极化性: 34.81316 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.03723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40172008

Provided by Chembridge

• Log P: 2.31
• LOG S: -3.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2