N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 858490
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-13-10-14(2)23(18(26)21-13)9-7-20-17(25)5-4-15-11-16-12-19-6-3-8-24(16)22-15/h10-11,19H,3-9,12H2,1-2H3,(H,20,25)
• InChIKey: WWEFCOOZXHPQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-3-(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: 15.53765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8910868
• LogD (pH = 7.4): -2.2696607
• Log P: -0.9952505
• 摩尔折射率: 111.4891 cm^3
• 极化性: 37.671932 Å^3
• 极化表面积: 91.62 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: 5
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.61
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6