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

• ChemBase编号: 417439
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2c3c(CC2)cccc3)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CCc2c1cccc2)C
• InChI: InChI=1S/C18H19N5/c1-12-15(11-23(2)22-12)17-9-10-19-18(21-17)20-16-8-7-13-5-3-4-6-14(13)16/h3-6,9-11,16H,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: ORDJDIHJLZQBOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0601614
• LogD (pH = 7.4): 3.0622756
• Log P: 3.0623028
• 摩尔折射率: 103.3146 cm^3
• 极化性: 35.29677 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: 2.75
• LOG S: -3.77
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3