6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 517651
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(N2CCN(CCC2)CCCc2ccccc2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H26N6/c19-16-14-17(22-18(20)21-16)24-11-5-10-23(12-13-24)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H4,19,20,21,22)
• InChIKey: RKRWODWCDMSXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidine-2,4-diamine
• 别名: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.08061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.555914
• LogD (pH = 7.4): 0.8842423
• Log P: 2.732411
• 摩尔折射率: 102.0088 cm^3
• 极化性: 36.999645 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.77
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5