1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 677514
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1cnc(nc1)C
• InChI: InChI=1S/C19H22N4O/c1-13-20-9-14(10-21-13)11-22-17-8-19(24)23(12-17)18-6-15-4-2-3-5-16(15)7-18/h2-5,9-10,17-18,22H,6-8,11-12H2,1H3
• InChIKey: GJTUWFWBEZBTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-methylpyrimidin-5-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-methyl-5-pyrimidinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9313146
• LogD (pH = 7.4): 0.8113098
• Log P: 1.4528916
• 摩尔折射率: 93.0429 cm^3
• 极化性: 35.901165 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4