3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

• ChemBase编号: 312911
• 分子式: C29H29N7O2
• 平均质量: 507.58626
• 单一同位素质量: 507.2382732
• SMILES: C(=O)(c1cc(ccc1)NC(=O)/C=C/CN(C)C)Nc1cc(c(cc1)Nc1nc(ccn1)c1cnccc1)C
• Canonical SMILES: CN(C/C=C/C(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
• InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
• IUPAC传统名: 3-[(2E)-4-(dimethylamino)but-2-enamido]-N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide; N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
• 别名: JNK-IN-8; JNK inhibitor IX

登记号

• CAS号: 1410880-22-6

理论计算性质

• Acid pKa: 13.36315
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2835517
• LogD (pH = 7.4): 2.978074
• Log P: 4.3977704
• 摩尔折射率: 153.0222 cm^3
• 极化性: 57.23934 Å^3
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: JNK

产品相关信息

• 成盐信息: Free Base