N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 315344
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1CCNCC2)C)CC
• Canonical SMILES: CCc1nc(sc1CNc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C16H23N5S/c1-4-13-15(22-11(3)21-13)9-18-16-12-5-7-17-8-6-14(12)19-10(2)20-16/h17H,4-9H2,1-3H3,(H,18,19,20)
• InChIKey: WJOCZWQKRGHYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.867413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1901504
• LogD (pH = 7.4): 0.05471147
• Log P: 2.1848278
• 摩尔折射率: 91.853 cm^3
• 极化性: 34.020905 Å^3
• 极化表面积: 62.73 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: 1.82
• LOG S: -2.06
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4