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

• ChemBase编号: 319848
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(nc2c(c1NCc1nc(sc1)CC)CCNCC2)c1occc1
• Canonical SMILES: CCc1scc(n1)CNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H21N5OS/c1-2-16-21-12(11-25-16)10-20-17-13-5-7-19-8-6-14(13)22-18(23-17)15-4-3-9-24-15/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,20,22,23)
• InChIKey: DJKDEENEUAYABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.82238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41022113
• LogD (pH = 7.4): 0.78794813
• Log P: 2.8685496
• 摩尔折射率: 110.1328 cm^3
• 极化性: 37.65172 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.66
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5