5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 437605
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2cnc(nc2)c2ccncc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H20N6O2/c1-13-23-17(24-27-13)10-14-4-8-25(9-5-14)19(26)16-11-21-18(22-12-16)15-2-6-20-7-3-15/h2-3,6-7,11-12,14H,4-5,8-10H2,1H3
• InChIKey: MTJKJNCHOXDGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidine
• 别名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3661368
• LogD (pH = 7.4): 1.3680574
• Log P: 1.3680819
• 摩尔折射率: 110.9008 cm^3
• 极化性: 37.49242 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.82
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4