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

• ChemBase编号: 345288
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc2c1CCNCC2)C1CC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C17H21N7S/c1-10-23-24-9-12(20-17(24)25-10)8-19-16-13-4-6-18-7-5-14(13)21-15(22-16)11-2-3-11/h9,11,18H,2-8H2,1H3,(H,19,21,22)
• InChIKey: IONQGHYDGVFLPX-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 2.2426462
• 摩尔折射率: 120.0702 cm^3
• 极化性: 36.397266 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.281742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.078797
• LogD (pH = 7.4): 0.12050546

Provided by Chembridge

• Log P: 0.72
• LOG S: -1.4
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2