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

• ChemBase编号: 393133
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C22H26N6O2/c1-15-18(21(29)27-12-10-16(14-27)26(2)3)13-24-28(15)22-23-11-9-19(25-22)17-7-5-6-8-20(17)30-4/h5-9,11,13,16H,10,12,14H2,1-4H3
• InChIKey: PNEGROOKTSOHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({1-[4-(2-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94206667
• LogD (pH = 7.4): 0.72827154
• Log P: 2.1541445
• 摩尔折射率: 116.8646 cm^3
• 极化性: 44.875282 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: 1.49
• LOG S: -3.03
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3