2-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 471967
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNc1nc(CC)nc2c1CCNCC2
• InChI: InChI=1S/C20H28N4O2/c1-3-19-23-18-8-10-21-9-7-17(18)20(24-19)22-14-15-5-4-6-16(13-15)26-12-11-25-2/h4-6,13,21H,3,7-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: JINMHBUKWQXZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{[3-(2-methoxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-[3-(2-methoxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.634573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64402425
• LogD (pH = 7.4): 0.57599443
• Log P: 2.7031746
• 摩尔折射率: 105.335 cm^3
• 极化性: 39.61187 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.55
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 8