N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 758764
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n12nc(cc1CNCCC2)CNc1c2sccc2ncn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNc1ncnc2c1scc2
• InChI: InChI=1S/C14H16N6S/c1-3-15-8-11-6-10(19-20(11)4-1)7-16-14-13-12(2-5-21-13)17-9-18-14/h2,5-6,9,15H,1,3-4,7-8H2,(H,16,17,18)
• InChIKey: XKZQDSUSSOKGTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9148464
• LogD (pH = 7.4): -0.2778002
• Log P: 0.97943604
• 摩尔折射率: 95.2134 cm^3
• 极化性: 32.172283 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.84
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 3