1-tert-butyl-4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 518370
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(ncc(c1N(C)C)C)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C17H29N5O/c1-12-9-18-16(19-15(12)20(5)6)21(7)10-13-8-14(23)22(11-13)17(2,3)4/h9,13H,8,10-11H2,1-7H3
• InChIKey: RCMUTBXTLKRWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[[4-(dimethylamino)-5-methylpyrimidin-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): 1.1436257
• LogD (pH = 7.4): 2.1462872
• Log P: 2.2389426
• 摩尔折射率: 95.8806 cm^3
• 极化性: 35.159378 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5