4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 821629
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc(sc1)NC)C(=O)N1CCc2c(N3CC=CC3)ncnc2CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C17H20N6OS/c1-18-17-21-14(10-25-17)16(24)23-8-4-12-13(5-9-23)19-11-20-15(12)22-6-2-3-7-22/h2-3,10-11H,4-9H2,1H3,(H,18,21)
• InChIKey: ZQEPDGPACLGTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6514503
• LogD (pH = 7.4): 1.6899238
• Log P: 1.6904374
• 摩尔折射率: 101.2887 cm^3
• 极化性: 35.946487 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3