2,7-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 509043
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNc1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H24N4S/c1-13-20-17-8-10-22(2)9-7-16(17)18(21-13)19-12-14-5-4-6-15(11-14)23-3/h4-6,11H,7-10,12H2,1-3H3,(H,19,20,21)
• InChIKey: DITRQUCHJVFAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[3-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.66758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7317091
• LogD (pH = 7.4): 2.5761242
• Log P: 3.4348962
• 摩尔折射率: 101.255 cm^3
• 极化性: 37.61354 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.27
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4