3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 680395
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N(Cc1cnccc1)CCC)c2)C1CC1
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-10-24(13-14-4-3-9-22-12-14)21(28)23-15-5-8-17-18(11-15)20(27)25(19(17)26)16-6-7-16/h3-5,8-9,11-12,16H,2,6-7,10,13H2,1H3,(H,23,28)
• InChIKey: MGQRZAJLJBZMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-propyl-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-propyl-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.54127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0480819
• LogD (pH = 7.4): 2.1192997
• Log P: 2.1203117
• 摩尔折射率: 106.4841 cm^3
• 极化性: 39.180264 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.67
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6