1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 350961
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C23H28N6O2/c1-16-20(22(30)28(3)18-9-12-27(2)13-10-18)15-25-29(16)23-24-11-8-21(26-23)17-6-5-7-19(14-17)31-4/h5-8,11,14-15,18H,9-10,12-13H2,1-4H3
• InChIKey: ADKKHIFEHYDVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.65552855
• LogD (pH = 7.4): 1.0969003
• Log P: 2.2141042
• 摩尔折射率: 121.73 cm^3
• 极化性: 46.71389 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.73
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4