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

• ChemBase编号: 709692
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: Nc1nc(NCCCc2nc3c(s2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N6S/c19-18-23-13-8-11-20-10-7-12(13)17(24-18)21-9-3-6-16-22-14-4-1-2-5-15(14)25-16/h1-2,4-5,20H,3,6-11H2,(H3,19,21,23,24)
• InChIKey: KQEMHVMHQMZAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.601036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3593754
• LogD (pH = 7.4): 0.16680075
• Log P: 2.3470926
• 摩尔折射率: 103.0755 cm^3
• 极化性: 39.148315 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.76
• LOG S: -3.13
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5