N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 546652
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(N2CCC(NCc3cc4c(OCCCO4)cc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H26N4O2S/c1-27-20-21-8-5-19(23-20)24-9-6-16(7-10-24)22-14-15-3-4-17-18(13-15)26-12-2-11-25-17/h3-5,8,13,16,22H,2,6-7,9-12,14H2,1H3
• InChIKey: DNRADYNDWXBMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48473197
• LogD (pH = 7.4): 0.9091871
• Log P: 3.0005636
• 摩尔折射率: 110.7611 cm^3
• 极化性: 42.17935 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.75
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5