[2-(1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]dimethylamine

• ChemBase编号: 402163
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCC(CC1)CCN(C)C
• Canonical SMILES: CN(CCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C25H32N6O2/c1-17-4-7-22(33-17)21-8-12-26-25(28-21)31-23(19-5-6-19)20(16-27-31)24(32)30-14-10-18(11-15-30)9-13-29(2)3/h4,7-8,12,16,18-19H,5-6,9-11,13-15H2,1-3H3
• InChIKey: YBJBUNILHLOBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{5-cyclopropyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)ethyl]dimethylamine
• 别名: 2-[1-({5-cyclopropyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54703873
• LogD (pH = 7.4): 0.563461
• Log P: 2.8825686
• 摩尔折射率: 129.4968 cm^3
• 极化性: 49.47396 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.24
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6