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

• ChemBase编号: 321838
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c1(nc(nc2c1CCN(Cc1nc(cs1)C)CC2)N)NC1CCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCC1)Cc1scc(n1)C
• InChI: InChI=1S/C17H24N6S/c1-11-10-24-15(19-11)9-23-7-5-13-14(6-8-23)21-17(18)22-16(13)20-12-3-2-4-12/h10,12H,2-9H2,1H3,(H3,18,20,21,22)
• InChIKey: DONVGKZNDWJGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-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: 17.594286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6090609
• LogD (pH = 7.4): 1.4135733
• Log P: 1.7645369
• 摩尔折射率: 99.4572 cm^3
• 极化性: 36.4408 Å^3
• 极化表面积: 79.96 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.79
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4