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

• ChemBase编号: 339732
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCOc1c2ncccc2ccc1
• Canonical SMILES: Cc1nc(NCCOc2cccc3c2nccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5O/c1-14-24-17-8-11-21-10-7-16(17)20(25-14)23-12-13-26-18-6-2-4-15-5-3-9-22-19(15)18/h2-6,9,21H,7-8,10-13H2,1H3,(H,23,24,25)
• InChIKey: IQGZKVDDMGWDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.357235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9828757
• LogD (pH = 7.4): 0.26534623
• Log P: 2.396373
• 摩尔折射率: 103.0623 cm^3
• 极化性: 40.0325 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.23
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5