4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 499920
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C24H34N6O2/c1-17(2)19-15-20(27-24(25)26-19)23(31)30-10-6-7-18(16-30)28-11-13-29(14-12-28)21-8-4-5-9-22(21)32-3/h4-5,8-9,15,17-18H,6-7,10-14,16H2,1-3H3,(H2,25,26,27)
• InChIKey: NHKPOXNTKQTDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.131147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3360242
• LogD (pH = 7.4): 2.816722
• Log P: 3.0231082
• 摩尔折射率: 127.9035 cm^3
• 极化性: 47.865444 Å^3
• 极化表面积: 87.82 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: 1.92
• LOG S: -4.82
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3