1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase编号: 538933
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N7O/c26-18(17-13-20-5-6-21-17)24-8-2-14(3-9-24)22-11-15-10-16-12-19-4-1-7-25(16)23-15/h5-6,10,13-14,19,22H,1-4,7-9,11-12H2
• InChIKey: OOADTRLKRVALCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(pyrazine-2-carbonyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• 别名: 1-(pyrazin-2-ylcarbonyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.115745
• LogD (pH = 7.4): -3.79196
• Log P: -1.5339082
• 摩尔折射率: 109.4161 cm^3
• 极化性: 37.71839 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.51
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4