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

• ChemBase编号: 580707
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCC(C1)N(C)C)OC
• InChI: InChI=1S/C25H30N6O3/c1-29(2)17-10-12-30(15-17)24(32)20-14-27-31(23(20)16-5-6-16)25-26-11-9-21(28-25)19-13-18(33-3)7-8-22(19)34-4/h7-9,11,13-14,16-17H,5-6,10,12,15H2,1-4H3
• InChIKey: VHJMDXRAJZUKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-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): -0.6759664
• LogD (pH = 7.4): 0.9943696
• Log P: 2.4202425
• 摩尔折射率: 130.5212 cm^3
• 极化性: 50.348026 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.36
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4