4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidin-2-amine

• ChemBase编号: 315596
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1Cc2c(CC1)cccc2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25N5/c1-3-12-26-14-19(15(2)25-26)20-10-11-22-21(24-20)23-18-9-8-16-6-4-5-7-17(16)13-18/h4-7,10-11,14,18H,3,8-9,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: AWDKQTKIKYPWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.922809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2280054
• LogD (pH = 7.4): 4.2302656
• Log P: 4.230294
• 摩尔折射率: 117.3422 cm^3
• 极化性: 40.757362 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.56
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7