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

• ChemBase编号: 527580
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2nc(NC3c4c(CCC3)cccc4)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5/c1-13-10-20-19(23-18(13)15-11-21-24(2)12-15)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H,20,22,23)
• InChIKey: BWOGBGKFKSPIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8875754
• LogD (pH = 7.4): 3.8889058
• Log P: 3.8889227
• 摩尔折射率: 108.3653 cm^3
• 极化性: 37.144722 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: 3.54
• LOG S: -4.55
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3