5-cyclopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 771824
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncoc1C1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-26(12-9-17-6-2-3-10-22-17)20-16(5-4-11-23-20)13-24-21(27)18-19(15-7-8-15)28-14-25-18/h2-6,10-11,14-15H,7-9,12-13H2,1H3,(H,24,27)
• InChIKey: QYGQQDBWMGFLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.087164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0683749
• LogD (pH = 7.4): 2.002815
• Log P: 2.033222
• 摩尔折射率: 106.5443 cm^3
• 极化性: 39.699257 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.99
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8