2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-4H-chromen-4-one

• ChemBase编号: 314437
• 分子式: C26H24N4O3S
• 平均质量: 472.55876
• 单一同位素质量: 472.15691165
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCc3cnccc3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C
• InChI: InChI=1S/C26H24N4O3S/c1-17-13-28-26(34-16-18-6-4-10-27-14-18)29-24(17)19-7-5-11-30(15-19)25(32)23-12-21(31)20-8-2-3-9-22(20)33-23/h2-4,6,8-10,12-14,19H,5,7,11,15-16H2,1H3
• InChIKey: CNVPTNGGEWCQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-4H-chromen-4-one
• IUPAC传统名: 2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)chromen-4-one
• 别名: 2-[(3-{5-methyl-2-[(3-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.108272
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7164946
• LogD (pH = 7.4): 3.7933354
• Log P: 3.7944334
• 摩尔折射率: 133.358 cm^3
• 极化性: 50.321373 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -6.37
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5