4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 488215
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-23-15-10-14(19-16(17)20-15)22-7-3-6-21(8-9-22)12-13-4-2-5-18-11-13/h2,4-5,10-11H,3,6-9,12H2,1H3,(H2,17,19,20)
• InChIKey: RDZNFQGJEZHUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.35386
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8260378
• LogD (pH = 7.4): 0.752402
• Log P: 1.4527632
• 摩尔折射率: 92.2587 cm^3
• 极化性: 33.877613 Å^3
• 极化表面积: 80.4 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -0.26
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4