N2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 321645
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCNc1ncccc1C
• Canonical SMILES: CCOCc1nc(NCCNc2ncccc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6O/c1-3-26-13-17-24-16-7-10-20-9-6-15(16)19(25-17)23-12-11-22-18-14(2)5-4-8-21-18/h4-5,8,20H,3,6-7,9-13H2,1-2H3,(H,21,22)(H,23,24,25)
• InChIKey: WRIKCTKKZOZCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.61021
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6129196
• LogD (pH = 7.4): -0.24387085
• Log P: 2.0074832
• 摩尔折射率: 107.2714 cm^3
• 极化性: 39.1806 Å^3
• 极化表面积: 83.99 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: 3
• Log P: 1.9
• LOG S: -2.41
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8