N4-[2-(1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 411567
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc2c(s1)cccc2
• Canonical SMILES: Nc1nc(NCCc2nc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20N6S/c18-17-22-12-6-9-19-8-5-11(12)16(23-17)20-10-7-15-21-13-3-1-2-4-14(13)24-15/h1-4,19H,5-10H2,(H3,18,20,22,23)
• InChIKey: STLLMENJQXHVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6454402
• LogD (pH = 7.4): -0.12166512
• Log P: 2.0584314
• 摩尔折射率: 98.3205 cm^3
• 极化性: 37.306503 Å^3
• 极化表面积: 88.75 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: 3
• Log P: 2.43
• LOG S: -2.75
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4