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

• ChemBase编号: 693041
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCCc1ncsc1)C
• Canonical SMILES: CS(=O)(=O)N1CCc2c(CC1)ncnc2NCCc1cscn1
• InChI: InChI=1S/C14H19N5O2S2/c1-23(20,21)19-6-3-12-13(4-7-19)16-9-17-14(12)15-5-2-11-8-22-10-18-11/h8-10H,2-7H2,1H3,(H,15,16,17)
• InChIKey: PCHMVHSKCUTGFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.74517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21723413
• LogD (pH = 7.4): -0.16035141
• Log P: -0.15957531
• 摩尔折射率: 91.1295 cm^3
• 极化性: 34.528244 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4