N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 389747
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H28N6/c1-27-17-19(15-25-27)20-11-12-23-22(26-20)24-16-21(18-9-5-4-6-10-18)28-13-7-2-3-8-14-28/h4-6,9-12,15,17,21H,2-3,7-8,13-14,16H2,1H3,(H,23,24,26)
• InChIKey: GXISLGDTGRABAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41697648
• LogD (pH = 7.4): 1.8102889
• Log P: 3.7600548
• 摩尔折射率: 125.5746 cm^3
• 极化性: 44.36448 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6