1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 848415
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CNc1c2c(nc(n1)C)CCN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H21N7OS/c1-10-19-15-5-7-23(12(3)25)6-4-14(15)16(20-10)18-8-13-9-24-17(21-13)26-11(2)22-24/h9H,4-8H2,1-3H3,(H,18,19,20)
• InChIKey: LTQPXZSARKTQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 7-acetyl-2-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.383202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8604503
• LogD (pH = 7.4): 1.2406646
• Log P: 1.2484819
• 摩尔折射率: 122.2369 cm^3
• 极化性: 37.000877 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3