N,N-dimethyl-4-[(1E)-3-[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-1-en-1-yl]aniline

• ChemBase编号: 427041
• 分子式: C26H37N5S
• 平均质量: 451.67048
• 单一同位素质量: 451.27696721
• SMILES: n1c(nccc1C1CN(C/C=C/c2ccc(N(C)C)cc2)CCC1)SCCN1CCCC1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)C
• InChI: InChI=1S/C26H37N5S/c1-29(2)24-11-9-22(10-12-24)7-5-17-31-18-6-8-23(21-31)25-13-14-27-26(28-25)32-20-19-30-15-3-4-16-30/h5,7,9-14,23H,3-4,6,8,15-21H2,1-2H3/b7-5+
• InChIKey: PWKMTMZADXNRPM-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40088972
• LogD (pH = 7.4): 3.1417873
• Log P: 4.737831
• 摩尔折射率: 140.7141 cm^3
• 极化性: 53.199024 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8