N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 419284
• 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)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H28N6O2/c1-15-7-8-20(30-15)19-9-10-23-22(25-19)28-16(2)18(12-24-28)21(29)27(4)14-17-6-5-11-26(3)13-17/h7-10,12,17H,5-6,11,13-14H2,1-4H3
• InChIKey: QXNIMRWBAHZYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: N,5-dimethyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9883713
• LogD (pH = 7.4): 0.66619974
• Log P: 2.133741
• 摩尔折射率: 117.5266 cm^3
• 极化性: 44.67945 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.9
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5