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

• ChemBase编号: 826701
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C)CC
• InChI: InChI=1S/C22H28N6O2/c1-5-26(6-2)17-10-12-27(14-17)21(29)18-13-24-28(16(18)4)22-23-11-9-19(25-22)20-8-7-15(3)30-20/h7-9,11,13,17H,5-6,10,12,14H2,1-4H3
• InChIKey: KXHICQONBZDTDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0594234
• LogD (pH = 7.4): 0.32985258
• Log P: 2.2852397
• 摩尔折射率: 117.4392 cm^3
• 极化性: 44.67943 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.92
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3