1-[(2-aminopyrimidin-5-yl)methyl]-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea

• ChemBase编号: 640559
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H19N5O/c1-21(10-11-8-18-15(17)19-9-11)16(22)20-14-6-5-12-3-2-4-13(12)7-14/h5-9H,2-4,10H2,1H3,(H,20,22)(H2,17,18,19)
• InChIKey: PUVPBEKCRDJKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyrimidin-5-yl)methyl]-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
• IUPAC传统名: 1-[(2-aminopyrimidin-5-yl)methyl]-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N'-(2,3-dihydro-1H-inden-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.737018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9808841
• LogD (pH = 7.4): 1.9832408
• Log P: 1.9832711
• 摩尔折射率: 88.1956 cm^3
• 极化性: 31.76987 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3