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

• ChemBase编号: 725919
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCCOC
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCCOC)C
• InChI: InChI=1S/C15H23N5O/c1-4-9-20-11-13(12(2)19-20)14-6-8-17-15(18-14)16-7-5-10-21-3/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: YMYNKPJGDKGPFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.625456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6834577
• LogD (pH = 7.4): 1.685889
• Log P: 1.6859201
• 摩尔折射率: 96.3027 cm^3
• 极化性: 32.706745 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 11