N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 373346
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1CCCN(C1)c1ncccn1)C)C
• InChI: InChI=1S/C20H26N8/c1-14-18(15(2)27(3)26-14)17-7-10-21-19(25-17)24-12-16-6-4-11-28(13-16)20-22-8-5-9-23-20/h5,7-10,16H,4,6,11-13H2,1-3H3,(H,21,24,25)
• InChIKey: IDIIIQTTYGDHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.531213
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1627574
• LogD (pH = 7.4): 2.1684535
• Log P: 2.1685264
• 摩尔折射率: 123.55 cm^3
• 极化性: 41.99235 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.61
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5