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

• ChemBase编号: 833922
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C23H30N6O2S/c1-5-27(6-2)17-9-10-28(14-17)22(30)18-13-25-29(19(18)15-31-4)23-24-12-16(3)21(26-23)20-8-7-11-32-20/h7-8,11-13,17H,5-6,9-10,14-15H2,1-4H3
• InChIKey: HGSYIFBRMAAHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43243805
• LogD (pH = 7.4): 0.9568307
• Log P: 2.9122176
• 摩尔折射率: 128.1246 cm^3
• 极化性: 49.077904 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4