1-[2-amino-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

• ChemBase编号: 634682
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(nc(nc2c1CCN(c1nccs1)CC2)N)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(N)nc2c1CCN(CC2)c1nccs1
• InChI: InChI=1S/C17H21N7S/c18-10-12-2-1-6-24(11-12)15-13-3-7-23(17-20-5-9-25-17)8-4-14(13)21-16(19)22-15/h5,9,12H,1-4,6-8,11H2,(H2,19,21,22)
• InChIKey: DLTYKSOLBWUULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-amino-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• 别名: 1-[2-amino-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.204294
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0872324
• LogD (pH = 7.4): 2.4166062
• Log P: 2.4229968
• 摩尔折射率: 100.5277 cm^3
• 极化性: 36.003994 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.45
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2