4-(1-methyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine

• ChemBase编号: 495724
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCCCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H20N6/c1-23-13-14(12-21-23)16-8-11-20-17(22-16)19-10-5-3-7-15-6-2-4-9-18-15/h2,4,6,8-9,11-13H,3,5,7,10H2,1H3,(H,19,20,22)
• InChIKey: AJQJQEPGTMYHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-(4-pyridin-2-ylbutyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.736714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8856587
• LogD (pH = 7.4): 2.2142024
• Log P: 2.2207506
• 摩尔折射率: 102.5186 cm^3
• 极化性: 35.20033 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.22
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7