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

• ChemBase编号: 622072
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)C
• Canonical SMILES: Nc1nc(NCc2csc(n2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C13H18N6S/c1-8-17-9(7-20-8)6-16-12-10-2-4-15-5-3-11(10)18-13(14)19-12/h7,15H,2-6H2,1H3,(H3,14,16,18,19)
• InChIKey: ZJGGJJGLMOZGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-methyl-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-methyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(2-methyl-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: 17.534985
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.200135
• LogD (pH = 7.4): -1.7059963
• Log P: 0.47135568
• 摩尔折射率: 82.3503 cm^3
• 极化性: 29.818295 Å^3
• 极化表面积: 88.75 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: 3
• Log P: 0.66
• LOG S: -0.87
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3