7-(pyrazin-2-yl)-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 428345
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(c2c(nc1N)CCN(c1nccnc1)CC2)NCc1cscc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1cscc1)c1cnccn1
• InChI: InChI=1S/C17H19N7S/c18-17-22-14-2-7-24(15-10-19-4-5-20-15)6-1-13(14)16(23-17)21-9-12-3-8-25-11-12/h3-5,8,10-11H,1-2,6-7,9H2,(H3,18,21,22,23)
• InChIKey: TVCVRQJGNSHZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyrazin-2-yl)-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(pyrazin-2-yl)-N4-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-pyrazin-2-yl-N~4~-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.584824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20070352
• LogD (pH = 7.4): 1.5279142
• Log P: 1.8217491
• 摩尔折射率: 102.1221 cm^3
• 极化性: 36.345764 Å^3
• 极化表面积: 92.85 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4