N-[1-(1H-indol-5-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 440443
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC(c2cc3c([nH]cc3)cc2)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C21H24N6/c1-4-11-27-15(3)18(13-24-27)20-8-10-23-21(26-20)25-14(2)16-5-6-19-17(12-16)7-9-22-19/h5-10,12-14,22H,4,11H2,1-3H3,(H,23,25,26)
• InChIKey: PIRCAKYGJPPCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[1-(1H-indol-5-yl)ethyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.142221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.978512
• LogD (pH = 7.4): 3.9809065
• Log P: 3.9809372
• 摩尔折射率: 121.0699 cm^3
• 极化性: 43.19486 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6