N-(2,3-dihydro-1H-inden-1-yl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 826545
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(c2nc(NC3c4c(CC3)cccc4)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NC1CCc2c1cccc2
• InChI: InChI=1S/C18H19N5/c1-12-11-19-18(22-17(12)16-9-10-20-23(16)2)21-15-8-7-13-5-3-4-6-14(13)15/h3-6,9-11,15H,7-8H2,1-2H3,(H,19,21,22)
• InChIKey: FMZFUJHDZYAOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.361175
• LogD (pH = 7.4): 3.364315
• Log P: 3.3643553
• 摩尔折射率: 103.6418 cm^3
• 极化性: 35.2914 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: 3.19
• LOG S: -4.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3