4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 858421
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C28H28N4O3/c1-19-4-3-5-22(16-19)24-17-30-27(21-8-12-29-13-9-21)31-26(24)20-10-14-32(15-11-20)28(33)25-7-6-23(35-25)18-34-2/h3-9,12-13,16-17,20H,10-11,14-15,18H2,1-2H3
• InChIKey: KEYJPMIKNHMQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.729331
• LogD (pH = 7.4): 3.731914
• Log P: 3.7319472
• 摩尔折射率: 145.2489 cm^3
• 极化性: 52.787064 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -6.37
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5