N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 713420
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncnc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cncnc1C)N(C)C
• InChI: InChI=1S/C17H23N7O2/c1-12-15(9-18-11-20-12)16(25)19-8-13-7-14-10-23(17(26)22(2)3)5-4-6-24(14)21-13/h7,9,11H,4-6,8,10H2,1-3H3,(H,19,25)
• InChIKey: PLWATGWGFZVHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(4-methylpyrimidin-5-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.052203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4202905
• LogD (pH = 7.4): -1.4202409
• Log P: -1.4202393
• 摩尔折射率: 108.3406 cm^3
• 极化性: 35.95532 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.51
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3