1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 535200
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C14H19N7S/c1-9-12-13(20(2)19-9)16-14(22-12)15-8-11-18-17-10-6-4-3-5-7-21(10)11/h3-8H2,1-2H3,(H,15,16)
• InChIKey: UKRJFHLFUXHTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.78491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0214658
• LogD (pH = 7.4): 1.0223292
• Log P: 1.022342
• 摩尔折射率: 99.0381 cm^3
• 极化性: 32.158195 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.74
• LOG S: -3.0
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3