N,N-diethyl-1-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 693831
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C25H32N6O3/c1-5-29(6-2)18-12-14-30(16-18)24(32)20-15-27-31(22(20)17-33-3)25-26-13-11-21(28-25)19-9-7-8-10-23(19)34-4/h7-11,13,15,18H,5-6,12,14,16-17H2,1-4H3
• InChIKey: JEIUQZQHJYSFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8806788
• LogD (pH = 7.4): 0.50859
• Log P: 2.463977
• 摩尔折射率: 132.6567 cm^3
• 极化性: 51.166122 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.9
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4