N,N-dimethyl-4-[(1E)-3-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]aniline

• ChemBase编号: 637873
• 分子式: C27H33N5S
• 平均质量: 459.64942
• 单一同位素质量: 459.24566708
• SMILES: c1(nc(ncc1C)SCc1cnccc1)C1CN(C/C=C/c2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C/C=C/c1ccc(cc1)N(C)C)SCc1cccnc1
• InChI: InChI=1S/C27H33N5S/c1-21-17-29-27(33-20-23-7-4-14-28-18-23)30-26(21)24-9-6-16-32(19-24)15-5-8-22-10-12-25(13-11-22)31(2)3/h4-5,7-8,10-14,17-18,24H,6,9,15-16,19-20H2,1-3H3/b8-5+
• InChIKey: RFRUUHRDEUGUFJ-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1E)-3-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]aniline
• IUPAC传统名: N,N-dimethyl-4-[(1E)-3-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]aniline
• 别名: N,N-dimethyl-4-[(1E)-3-(3-{5-methyl-2-[(3-pyridinylmethyl)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): 2.9796014
• LogD (pH = 7.4): 4.8608418
• Log P: 5.4895186
• 摩尔折射率: 142.4969 cm^3
• 极化性: 53.651436 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -7.26
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7