2-(ethoxymethyl)-N-[2-(2-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 441352
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1c(F)cccc1
• Canonical SMILES: CCOCc1nc(NCCc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25FN4O/c1-2-25-13-18-23-17-9-11-21-10-8-15(17)19(24-18)22-12-7-14-5-3-4-6-16(14)20/h3-6,21H,2,7-13H2,1H3,(H,22,23,24)
• InChIKey: WUOXDEQGQZDLCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36715794
• LogD (pH = 7.4): 0.83204496
• Log P: 2.9108393
• 摩尔折射率: 99.3748 cm^3
• 极化性: 36.7563 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.21
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 7