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

• ChemBase编号: 755205
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)c1occc1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1c1ccco1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C25H26N6O3/c1-29(2)17-11-13-30(16-17)24(32)19-15-27-31(23(19)22-9-6-14-34-22)25-26-12-10-20(28-25)18-7-4-5-8-21(18)33-3/h4-10,12,14-15,17H,11,13,16H2,1-3H3
• InChIKey: DARJEIURXNSYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-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): -0.5141467
• LogD (pH = 7.4): 1.1561835
• Log P: 2.5820563
• 摩尔折射率: 129.1195 cm^3
• 极化性: 50.94035 Å^3
• 极化表面积: 89.52 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: 2.7
• LOG S: -3.83
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4