2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 584910
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1nc(nc(c1)C(C)C)N)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H26N6O/c1-11(2)14-9-15(21-18(19)20-14)17(25)24(3)10-16-12-7-5-4-6-8-13(12)22-23-16/h9,11H,4-8,10H2,1-3H3,(H,22,23)(H2,19,20,21)
• InChIKey: SIBRDLFYIVUVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-isopropyl-N-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-isopropyl-N-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.343846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.728806
• LogD (pH = 7.4): 2.729369
• Log P: 2.729376
• 摩尔折射率: 99.5539 cm^3
• 极化性: 36.3858 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.91
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4