N-cyclopropyl-3-[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 791799
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1nc(ncc1CC)C)C2
• Canonical SMILES: CCc1cnc(nc1N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C20H28N6O/c1-3-15-12-21-14(2)22-20(15)25-9-4-10-26-18(13-25)11-17(24-26)7-8-19(27)23-16-5-6-16/h11-12,16H,3-10,13H2,1-2H3,(H,23,27)
• InChIKey: PFMVCMYGZBAHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(5-ethyl-2-methyl-4-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.170155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4012519
• LogD (pH = 7.4): 2.0048833
• Log P: 2.0226953
• 摩尔折射率: 117.4358 cm^3
• 极化性: 39.53958 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.28
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6