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

• ChemBase编号: 558409
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(Nc1nc(C)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H23FN4O/c1-11(13-4-5-17(24-3)15(19)10-13)21-18-14-6-8-20-9-7-16(14)22-12(2)23-18/h4-5,10-11,20H,6-9H2,1-3H3,(H,21,22,23)
• InChIKey: WHLFEKICUJVZPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.955029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64012647
• LogD (pH = 7.4): 0.60119057
• Log P: 2.7307358
• 摩尔折射率: 94.2998 cm^3
• 极化性: 34.900906 Å^3
• 极化表面积: 59.07 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: 2.21
• LOG S: -2.49
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4