7-cyclobutanecarbonyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 496530
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(ncnc1CCN(C(=O)C1CCC1)CC2)NCCc1nccs1
• Canonical SMILES: O=C(C1CCC1)N1CCc2c(CC1)c(ncn2)NCCc1nccs1
• InChI: InChI=1S/C18H23N5OS/c24-18(13-2-1-3-13)23-9-5-14-15(6-10-23)21-12-22-17(14)20-7-4-16-19-8-11-25-16/h8,11-13H,1-7,9-10H2,(H,20,21,22)
• InChIKey: CJFIAJWCOQTTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutanecarbonyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-cyclobutanecarbonyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(cyclobutylcarbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.690176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5013225
• LogD (pH = 7.4): 1.5606378
• Log P: 1.5614454
• 摩尔折射率: 99.3779 cm^3
• 极化性: 36.99704 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5