2-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 503164
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1c(c2nc(N3CC(CC3)O)ccn2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25(15(3)4)21(27)18-8-6-5-7-17(18)20-22-11-9-19(23-20)24-12-10-16(26)13-24/h5-9,11,14-16,26H,10,12-13H2,1-4H3
• InChIKey: UYJSDHWAZVKOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-N,N-diisopropylbenzamide
• 别名: 2-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.191927
• LogD (pH = 7.4): 3.263544
• Log P: 3.2645404
• 摩尔折射率: 118.941 cm^3
• 极化性: 41.09015 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.19
• LOG S: -3.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5