5-({[6-(dimethylamino)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 498907
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: c1(cc(ncn1)NCC1NC(=O)CC1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)NCC1CCC(=O)N1)C
• InChI: InChI=1S/C11H17N5O/c1-16(2)10-5-9(13-7-14-10)12-6-8-3-4-11(17)15-8/h5,7-8H,3-4,6H2,1-2H3,(H,15,17)(H,12,13,14)
• InChIKey: LPPZTYNOJBFFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[6-(dimethylamino)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[6-(dimethylamino)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 5-({[6-(dimethylamino)-4-pyrimidinyl]amino}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.9129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3396255
• LogD (pH = 7.4): -0.04967895
• Log P: 0.12810533
• 摩尔折射率: 67.9308 cm^3
• 极化性: 24.211168 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 0.55
• LOG S: -1.39
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4