5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 503073
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2cnc(N(Cc3nocc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C20H29N5O2/c1-5-18-14-24(9-10-25(18)15(2)3)20(26)16-6-7-19(21-12-16)23(4)13-17-8-11-27-22-17/h6-8,11-12,15,18H,5,9-10,13-14H2,1-4H3
• InChIKey: YCFPIDNXKAILOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-(3-isoxazolylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.050736595
• LogD (pH = 7.4): 1.8507249
• Log P: 2.4861577
• 摩尔折射率: 107.2077 cm^3
• 极化性: 40.039486 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.8
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4