N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)-N-methylpyrimidin-2-amine

• ChemBase编号: 575322
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C19H21N5O/c1-12-4-7-16(13(2)21-12)17-8-9-20-19(22-17)24(3)11-15-10-18(25-23-15)14-5-6-14/h4,7-10,14H,5-6,11H2,1-3H3
• InChIKey: MLUGOCNOCHQIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)-N-methylpyrimidin-2-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)-N-methylpyrimidin-2-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2204344
• LogD (pH = 7.4): 2.6971402
• Log P: 2.70853
• 摩尔折射率: 96.7627 cm^3
• 极化性: 37.23257 Å^3
• 极化表面积: 67.94 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: 3.3
• LOG S: -4.46
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5