6-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 409038
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c([nH]c(=O)cc1C1CCN(c2cc(c3nc(no3)C)ccn2)CC1)C(C)C
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCC(CC1)c1cc(=O)[nH]c(n1)C(C)C
• InChI: InChI=1S/C20H24N6O2/c1-12(2)19-23-16(11-18(27)24-19)14-5-8-26(9-6-14)17-10-15(4-7-21-17)20-22-13(3)25-28-20/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,23,24,27)
• InChIKey: YZMQYCKOQFYIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-6-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 2-isopropyl-6-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2280655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0116248
• LogD (pH = 7.4): 3.011573
• Log P: 3.017496
• 摩尔折射率: 118.8879 cm^3
• 极化性: 40.075058 Å^3
• 极化表面积: 96.51 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.53
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4