4-({[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl](methyl)amino}methyl)-1-tert-butylpyrrolidin-2-one

• ChemBase编号: 654230
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(cc(nc1N)OC(C)C)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(CC1CC(=O)N(C1)C(C)(C)C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-11(2)24-14-8-13(19-16(18)20-14)21(6)9-12-7-15(23)22(10-12)17(3,4)5/h8,11-12H,7,9-10H2,1-6H3,(H2,18,19,20)
• InChIKey: OINZUTNNWUWNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl](methyl)amino}methyl)-1-tert-butylpyrrolidin-2-one
• IUPAC传统名: 4-{[(2-amino-6-isopropoxypyrimidin-4-yl)(methyl)amino]methyl}-1-tert-butylpyrrolidin-2-one
• 别名: 4-{[(2-amino-6-isopropoxypyrimidin-4-yl)(methyl)amino]methyl}-1-tert-butylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.350622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70083827
• LogD (pH = 7.4): 1.8861027
• Log P: 1.9987205
• 摩尔折射率: 97.0553 cm^3
• 极化性: 35.930523 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.51
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6