2-ethyl-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 766182
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCCOc1cnccc1
• Canonical SMILES: CCc1nc(NCCCOc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5O/c1-2-17-22-16-7-11-19-10-6-15(16)18(23-17)21-9-4-12-24-14-5-3-8-20-13-14/h3,5,8,13,19H,2,4,6-7,9-12H2,1H3,(H,21,22,23)
• InChIKey: OZDYAAUVNMBQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6924934
• LogD (pH = 7.4): -0.3989815
• Log P: 1.7304155
• 摩尔折射率: 96.4764 cm^3
• 极化性: 36.185238 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7