5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 689120
• 分子式: C23H24N6OS2
• 平均质量: 464.60626
• 单一同位素质量: 464.14530142
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C23H24N6OS2/c1-13-9-18(14(2)32-13)20-7-8-24-23(27-20)29-21(16-5-6-16)19(10-25-29)22(30)28(4)11-17-12-31-15(3)26-17/h7-10,12,16H,5-6,11H2,1-4H3
• InChIKey: IDFQRECCDSWVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4277163
• LogD (pH = 7.4): 4.4286923
• Log P: 4.4287047
• 摩尔折射率: 127.967 cm^3
• 极化性: 48.467113 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -6.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6