N2-(2-methoxyethyl)-N4-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 731453
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCc1sccc1
• Canonical SMILES: COCCNc1nc(NCCc2cccs2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N5OS/c1-23-11-10-20-17-21-15-6-8-18-7-5-14(15)16(22-17)19-9-4-13-3-2-12-24-13/h2-3,12,18H,4-11H2,1H3,(H2,19,20,21,22)
• InChIKey: RKONXLZVINGVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-[2-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.538556
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.50417
• LogD (pH = 7.4): -0.1074294
• Log P: 2.0642974
• 摩尔折射率: 101.5156 cm^3
• 极化性: 36.898476 Å^3
• 极化表面积: 71.1 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: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.55
• 极化表面积: 71.1 Å^2
• 可自由旋转的化学键: 8