2-methoxy-4-[(1E)-3-[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-1-en-1-yl]phenol

• ChemBase编号: 823760
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: n1c(nccc1C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)c2ccnc(n2)SCCN2CCCC2)ccc1O
• InChI: InChI=1S/C25H34N4O2S/c1-31-24-18-20(8-9-23(24)30)6-4-14-29-15-5-7-21(19-29)22-10-11-26-25(27-22)32-17-16-28-12-2-3-13-28/h4,6,8-11,18,21,30H,2-3,5,7,12-17,19H2,1H3/b6-4+
• InChIKey: KQMVEDRZWQSXFS-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-1-en-1-yl]phenol
• IUPAC传统名: 2-methoxy-4-[(1E)-3-[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-1-en-1-yl]phenol
• 别名: 2-methoxy-4-{(1E)-3-[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]-1-propen-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.005379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7252604
• LogD (pH = 7.4): 2.7061343
• Log P: 4.009715
• 摩尔折射率: 134.7296 cm^3
• 极化性: 51.46817 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8