1-[4-(benzylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 830502
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CSC)CC2)NCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(CC1)c(NCc1ccccc1)nc(n2)C
• InChI: InChI=1S/C19H24N4OS/c1-14-21-17-9-11-23(18(24)13-25-2)10-8-16(17)19(22-14)20-12-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3,(H,20,21,22)
• InChIKey: HGVGGMPWDZOIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(benzylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(methylsulfanyl)ethanone
• 别名: N-benzyl-2-methyl-7-[(methylthio)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.598846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2479603
• LogD (pH = 7.4): 2.6340656
• Log P: 2.6421123
• 摩尔折射率: 105.2475 cm^3
• 极化性: 39.301304 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5