2-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 327328
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(nc(sc1)C)C(=O)N1CCc2c(ncnc2CC1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C15H19N5O2S/c1-10-19-13(8-23-10)15(22)20-5-2-11-12(3-6-20)17-9-18-14(11)16-4-7-21/h8-9,21H,2-7H2,1H3,(H,16,17,18)
• InChIKey: TXPWVUSQBWWZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-({7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07993389
• LogD (pH = 7.4): -0.025328057
• Log P: -0.024584386
• 摩尔折射率: 89.7702 cm^3
• 极化性: 32.681896 Å^3
• 极化表面积: 91.24 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: 2
• Log P: -0.74
• LOG S: -2.31
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4