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

• ChemBase编号: 325595
• 分子式: C24H35N5S
• 平均质量: 425.6332
• 单一同位素质量: 425.26131715
• SMILES: n1c(nccc1C1CN(Cc2ccc(N(C)C)cc2)CCC1)SCCN1CCCC1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)C
• InChI: InChI=1S/C24H35N5S/c1-27(2)22-9-7-20(8-10-22)18-29-15-5-6-21(19-29)23-11-12-25-24(26-23)30-17-16-28-13-3-4-14-28/h7-12,21H,3-6,13-19H2,1-2H3
• InChIKey: ZJCZDCGQYLFGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5703043
• LogD (pH = 7.4): 1.961983
• Log P: 4.1279154
• 摩尔折射率: 130.3955 cm^3
• 极化性: 49.66829 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.7
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7