N4-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 329392
• 分子式: C15H22N6S2
• 平均质量: 350.50538
• 单一同位素质量: 350.13473673
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C15H22N6S2/c1-22-9-13-19-10(8-23-13)2-7-18-14-11-3-5-17-6-4-12(11)20-15(16)21-14/h8,17H,2-7,9H2,1H3,(H3,16,18,20,21)
• InChIKey: NCSWXBAYUAJMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600546
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3815312
• LogD (pH = 7.4): -0.8581602
• Log P: 1.321943
• 摩尔折射率: 99.5299 cm^3
• 极化性: 36.55599 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.35
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6