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

• ChemBase编号: 836973
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nc(N)nc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)16-12-17(23-20(21)22-16)19(25)24-10-5-4-9-18(24)14-7-6-8-15(11-14)26-3/h6-8,11-13,18H,4-5,9-10H2,1-3H3,(H2,21,22,23)
• InChIKey: BLRBGGVMRWWRDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.129625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4348192
• LogD (pH = 7.4): 3.43526
• Log P: 3.4352655
• 摩尔折射率: 102.5494 cm^3
• 极化性: 38.553875 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4