1-{5-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl}azepane

• ChemBase编号: 677728
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCC1)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H29N5OS/c1-17-20-22(28-12-5-2-3-6-13-28)26-16-27-23(20)31-21(17)24(30)29-14-7-4-10-19(29)18-9-8-11-25-15-18/h8-9,11,15-16,19H,2-7,10,12-14H2,1H3
• InChIKey: BSDXOEHYTNBZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl}azepane
• IUPAC传统名: 1-{5-methyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-yl}azepane
• 别名: 4-(1-azepanyl)-5-methyl-6-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 125.4651 cm^3
• 极化性: 47.294487 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5816913
• LogD (pH = 7.4): 4.650478
• Log P: 4.6514454

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.51