3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 518243
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1nn3c(c1)CNCCC3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H24N8O/c1-12-16(13(2)26-18(23-12)21-11-22-26)4-5-17(27)20-9-14-8-15-10-19-6-3-7-25(15)24-14/h8,11,19H,3-7,9-10H2,1-2H3,(H,20,27)
• InChIKey: NCUADPNITKPYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.996336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2424462
• LogD (pH = 7.4): -1.6139507
• Log P: -0.3568757
• 摩尔折射率: 124.9893 cm^3
• 极化性: 38.1313 Å^3
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.8
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 5