5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 593927
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(nc(ncc1C)SCc1cnccc1)C1CN(CCC(c2oc(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)C
• InChI: InChI=1S/C25H32N4OS/c1-18(23-9-8-20(3)30-23)10-13-29-12-5-7-22(16-29)24-19(2)14-27-25(28-24)31-17-21-6-4-11-26-15-21/h4,6,8-9,11,14-15,18,22H,5,7,10,12-13,16-17H2,1-3H3
• InChIKey: HHSDWTZYUSYUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-3-yl}-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-4-{1-[3-(5-methyl-2-furyl)butyl]-3-piperidinyl}-2-[(3-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9530658
• LogD (pH = 7.4): 3.7644527
• Log P: 4.9736624
• 摩尔折射率: 129.2719 cm^3
• 极化性: 49.359173 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -6.88
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8