1-cyclopropyl-4-({[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 653648
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(cc(n1)CC)NCC1CN(C(=O)C1)C1CC1)N1CCCCC1
• Canonical SMILES: CCc1cc(NCC2CC(=O)N(C2)C2CC2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-2-15-11-17(22-19(21-15)23-8-4-3-5-9-23)20-12-14-10-18(25)24(13-14)16-6-7-16/h11,14,16H,2-10,12-13H2,1H3,(H,20,21,22)
• InChIKey: FLZMFLGFVVZDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-({[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-({[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47174042
• LogD (pH = 7.4): 1.7822511
• Log P: 2.1841323
• 摩尔折射率: 101.3706 cm^3
• 极化性: 37.386913 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6