N2,N2-dimethyl-N4-{2-[(pyridin-3-yl)amino]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 503906
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(nc2c(c1NCCNc1cnccc1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCNc2cccnc2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C17H25N7/c1-24(2)17-22-15-6-9-18-8-5-14(15)16(23-17)21-11-10-20-13-4-3-7-19-12-13/h3-4,7,12,18,20H,5-6,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: YPZMYPVAXPBJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{2-[(pyridin-3-yl)amino]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[2-(pyridin-3-ylamino)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[2-(pyridin-3-ylamino)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.908295
• LogD (pH = 7.4): -1.2965903
• Log P: 0.87734956
• 摩尔折射率: 100.4649 cm^3
• 极化性: 36.022835 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.22
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 6