4-methyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 706210
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(N2CCN(C(=O)C3Cc4c(OCC3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N5O2/c1-14-12-18(23-20(21)22-14)24-7-9-25(10-8-24)19(26)16-6-11-27-17-5-3-2-4-15(17)13-16/h2-5,12,16H,6-11,13H2,1H3,(H2,21,22,23)
• InChIKey: WXBPEMDFNQLFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16015597
• LogD (pH = 7.4): 1.3075924
• Log P: 1.9981716
• 摩尔折射率: 105.6526 cm^3
• 极化性: 39.18171 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2