N-(2,3-dihydro-1H-inden-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 353491
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC2c3c(CC2)cccc3)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCc2c1cccc2)C)C
• InChI: InChI=1S/C19H21N5/c1-12-18(13(2)24(3)23-12)17-10-11-20-19(22-17)21-16-9-8-14-6-4-5-7-15(14)16/h4-7,10-11,16H,8-9H2,1-3H3,(H,20,21,22)
• InChIKey: NYFULVKWOKJJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.017494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.258721
• LogD (pH = 7.4): 3.2618244
• Log P: 3.2618642
• 摩尔折射率: 108.4643 cm^3
• 极化性: 37.060402 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.72
• LOG S: -3.85
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3