1-tert-butyl-4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 818098
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CC(C1)CN(c1nc(c2c(nc(cc2)C)C)ccn1)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C21H29N5O/c1-14-7-8-17(15(2)23-14)18-9-10-22-20(24-18)25(6)12-16-11-19(27)26(13-16)21(3,4)5/h7-10,16H,11-13H2,1-6H3
• InChIKey: KOODGVIWLSEVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6124501
• LogD (pH = 7.4): 2.0897648
• Log P: 2.1011634
• 摩尔折射率: 107.8876 cm^3
• 极化性: 42.16248 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5