(furan-3-ylmethyl)(methyl)[(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 864508
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCCN(c1c3c(ncn1)[nH]cc3)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)c1ncnc2c1cc[nH]2)Cc1cocc1
• InChI: InChI=1S/C20H23N7O/c1-25(10-15-4-8-28-13-15)11-16-9-17-12-26(6-2-7-27(17)24-16)20-18-3-5-21-19(18)22-14-23-20/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,21,22,23)
• InChIKey: MTDOVMJVWZAXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)[(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)[(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: (3-furylmethyl)methyl{[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 13.558206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3573921
• LogD (pH = 7.4): 1.8440512
• Log P: 2.0668173
• 摩尔折射率: 119.9399 cm^3
• 极化性: 40.681152 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.07
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5