4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 705865
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(cc(nc1N)C)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23N5O/c1-13-10-16(22-18(19)20-13)21-15-11-17(24)23(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H3,19,20,21,22)
• InChIKey: XKMZVBWFTDLAHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.03724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.056807317
• LogD (pH = 7.4): 1.0340313
• Log P: 1.7995521
• 摩尔折射率: 96.5369 cm^3
• 极化性: 35.542385 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.81
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6