1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 707713
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCC(C1)N(C)C)OC
• InChI: InChI=1S/C23H28N6O3/c1-15-19(22(30)28-11-9-16(14-28)27(2)3)13-25-29(15)23-24-10-8-20(26-23)18-12-17(31-4)6-7-21(18)32-5/h6-8,10,12-13,16H,9,11,14H2,1-5H3
• InChIKey: ULCFFVBHXZEYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.099738
• LogD (pH = 7.4): 0.5706003
• Log P: 1.9964733
• 摩尔折射率: 123.3278 cm^3
• 极化性: 47.394882 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3