4-{[(2-amino-6-methylpyrimidin-4-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 854034
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(cc(nc1N)C)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C16H25N5O/c1-11-7-14(19-16(17)18-11)20(2)9-12-8-15(22)21(10-12)13-5-3-4-6-13/h7,12-13H,3-6,8-10H2,1-2H3,(H2,17,18,19)
• InChIKey: XWGHYRCZIBPHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-6-methylpyrimidin-4-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-{[(2-amino-6-methylpyrimidin-4-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[(2-amino-6-methylpyrimidin-4-yl)(methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.02715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6267581
• LogD (pH = 7.4): 0.49355853
• Log P: 1.2206637
• 摩尔折射率: 88.3103 cm^3
• 极化性: 32.596783 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.84
• LOG S: -3.0
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4