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

• ChemBase编号: 476025
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(scc1CNc1c2c(nc(n1)C)CCN(C(=O)C)CC2)C(C)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N5OS/c1-11(2)18-22-14(10-25-18)9-19-17-15-5-7-23(13(4)24)8-6-16(15)20-12(3)21-17/h10-11H,5-9H2,1-4H3,(H,19,20,21)
• InChIKey: VGNPNYMSQUSGPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.419344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8405787
• LogD (pH = 7.4): 2.219506
• Log P: 2.227308
• 摩尔折射率: 101.0956 cm^3
• 极化性: 37.639713 Å^3
• 极化表面积: 71.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 71.01 Å^2