N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 859166
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(nccc1NC)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-20-18-8-9-21-19(23-18)22-16-7-4-10-24(13-16)17-11-14-5-2-3-6-15(14)12-17/h2-3,5-6,8-9,16-17H,4,7,10-13H2,1H3,(H2,20,21,22,23)
• InChIKey: FJYHRRYFLNYGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~4~-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.874698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92937464
• LogD (pH = 7.4): 1.2232639
• Log P: 2.8655343
• 摩尔折射率: 100.9471 cm^3
• 极化性: 36.899876 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.69
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4