N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 566667
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C20H23N5O/c1-25(20-16-7-10-21-11-8-17(16)23-13-24-20)12-14-5-6-18(26-2)19-15(14)4-3-9-22-19/h3-6,9,13,21H,7-8,10-12H2,1-2H3
• InChIKey: FUDGSZHYDMEXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-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: 1
• LogD (pH = 5.5): -0.78810275
• LogD (pH = 7.4): 0.31531692
• Log P: 2.3934152
• 摩尔折射率: 103.1963 cm^3
• 极化性: 40.10677 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.17
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4