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

• ChemBase编号: 338786
• 分子式: C12H17N7S
• 平均质量: 291.37528
• 单一同位素质量: 291.12661458
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)N
• Canonical SMILES: Nc1nc(NCc2csc(n2)N)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H17N7S/c13-11-18-9-2-4-15-3-1-8(9)10(19-11)16-5-7-6-20-12(14)17-7/h6,15H,1-5H2,(H2,14,17)(H3,13,16,18,19)
• InChIKey: DDAKLLQMIYVKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.617231
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.4964242
• LogD (pH = 7.4): -1.9741303
• Log P: 0.20361498
• 摩尔折射率: 82.0833 cm^3
• 极化性: 29.213493 Å^3
• 极化表面积: 114.77 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: 4
• Log P: -0.06
• LOG S: -0.27
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 3