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

• ChemBase编号: 623462
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCc1nc(NCc2ccc(c(c2F)F)OC)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22F2N4O/c1-3-15-23-13-7-9-21-8-6-12(13)18(24-15)22-10-11-4-5-14(25-2)17(20)16(11)19/h4-5,21H,3,6-10H2,1-2H3,(H,22,23,24)
• InChIKey: JXEQFSNSKSJXAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.430073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23099098
• LogD (pH = 7.4): 0.98902434
• Log P: 3.1161819
• 摩尔折射率: 94.7243 cm^3
• 极化性: 34.6126 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.79
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5