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

• ChemBase编号: 679468
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCCN(c1ncccn1)C2
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CCC2)c1ncccn1)C
• InChI: InChI=1S/C18H27N7O/c1-23(2)12-9-19-17(26)6-5-15-13-16-14-24(10-4-11-25(16)22-15)18-20-7-3-8-21-18/h3,7-8,13H,4-6,9-12,14H2,1-2H3,(H,19,26)
• InChIKey: USAAWJLYWCEIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[5-(2-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: 15.362111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7012
• LogD (pH = 7.4): -0.95073503
• Log P: 0.18894532
• 摩尔折射率: 113.6096 cm^3
• 极化性: 38.271 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7