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

• ChemBase编号: 409954
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC2c3c(CCC2)cccc3)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C21H25N5/c1-3-13-26-15(2)18(14-23-26)20-11-12-22-21(25-20)24-19-10-6-8-16-7-4-5-9-17(16)19/h4-5,7,9,11-12,14,19H,3,6,8,10,13H2,1-2H3,(H,22,24,25)
• InChIKey: OWQSPYVJCXICBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.032502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.451983
• LogD (pH = 7.4): 4.4543624
• Log P: 4.454393
• 摩尔折射率: 117.7464 cm^3
• 极化性: 40.83402 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: 4.36
• LOG S: -5.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5