2-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-1,3-benzothiazole

• ChemBase编号: 540960
• 分子式: C23H29N5S2
• 平均质量: 439.63986
• 单一同位素质量: 439.18643795
• SMILES: n1c(sc2c1cccc2)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: C1CCN(C1)CCSc1nccc(n1)C1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H29N5S2/c1-2-8-21-20(7-1)25-22(30-21)17-28-13-5-6-18(16-28)19-9-10-24-23(26-19)29-15-14-27-11-3-4-12-27/h1-2,7-10,18H,3-6,11-17H2
• InChIKey: CTSAYQAVDDPVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-1,3-benzothiazole
• 别名: 2-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46373886
• LogD (pH = 7.4): 2.884305
• Log P: 4.233264
• 摩尔折射率: 126.3646 cm^3
• 极化性: 50.135002 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.4
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7