4-{4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 728820
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CCC(NCc3cc4c(OCCCO4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H27N5O2/c1-14-11-19(24-20(21)23-14)25-7-5-16(6-8-25)22-13-15-3-4-17-18(12-15)27-10-2-9-26-17/h3-4,11-12,16,22H,2,5-10,13H2,1H3,(H2,21,23,24)
• InChIKey: IMVNSSPKRHQSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3418615
• LogD (pH = 7.4): -1.1183158
• Log P: 1.6747906
• 摩尔折射率: 107.2941 cm^3
• 极化性: 40.167313 Å^3
• 极化表面积: 85.53 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: 2
• Log P: 2.44
• LOG S: -2.97
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4