3-{5-[(2-aminopyridin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 754688
• 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)N1CCCC1)CCCN(C2)Cc1c(nccc1)N
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1N
• InChI: InChI=1S/C20H28N6O/c21-20-16(5-3-8-22-20)14-24-9-4-12-26-18(15-24)13-17(23-26)6-7-19(27)25-10-1-2-11-25/h3,5,8,13H,1-2,4,6-7,9-12,14-15H2,(H2,21,22)
• InChIKey: NFUVEJWJDKUEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1529833
• LogD (pH = 7.4): 0.26973638
• Log P: 0.42571074
• 摩尔折射率: 118.389 cm^3
• 极化性: 40.262123 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.29
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5