N-methyl-N-(oxan-2-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 506619
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1C(C)C)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)CC1CCCCO1
• InChI: InChI=1S/C17H24N4O2/c1-12(2)16-19-17(23-20-16)13-7-8-15(18-10-13)21(3)11-14-6-4-5-9-22-14/h7-8,10,12,14H,4-6,9,11H2,1-3H3
• InChIKey: PVLIJWZTMRXTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(oxan-2-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.788525
• LogD (pH = 7.4): 3.8733778
• Log P: 3.8745801
• 摩尔折射率: 101.0424 cm^3
• 极化性: 34.26019 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 3.06
• LOG S: -4.35
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4