N-[2-(dimethylamino)ethyl]-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 494242
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCCN(C)C)ncsc1
• Canonical SMILES: CN(CCNc1ncnc2c1CCN(CC2)C(=O)c1cscn1)C
• InChI: InChI=1S/C16H22N6OS/c1-21(2)8-5-17-15-12-3-6-22(7-4-13(12)18-10-19-15)16(23)14-9-24-11-20-14/h9-11H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: BCHSJRNOLOOFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-7-(1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,N-dimethyl-N'-[7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.209034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5358737
• LogD (pH = 7.4): -0.7928616
• Log P: 0.56109744
• 摩尔折射率: 97.0563 cm^3
• 极化性: 35.45894 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.17
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5