N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 843655
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)(C)C)C
• InChI: InChI=1S/C22H30N6O2/c1-15(2)19-16(20(29)24-13-22(3,4)14-27(5)6)12-25-28(19)21-23-10-9-17(26-21)18-8-7-11-30-18/h7-12,15H,13-14H2,1-6H3,(H,24,29)
• InChIKey: VOJOWGRTXXFYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21165057
• LogD (pH = 7.4): 1.2059283
• Log P: 3.1193147
• 摩尔折射率: 117.9493 cm^3
• 极化性: 45.48478 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6