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

• ChemBase编号: 366761
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1
• InChI: InChI=1S/C27H29N5O2S/c1-19-15-29-27(35-18-20-6-3-11-28-16-20)30-25(19)22-8-4-12-31(17-22)26(34)21-7-2-9-23(14-21)32-13-5-10-24(32)33/h2-3,6-7,9,11,14-16,22H,4-5,8,10,12-13,17-18H2,1H3
• InChIKey: MAKIDYQRHYMTEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3789957
• LogD (pH = 7.4): 3.4558365
• Log P: 3.4569345
• 摩尔折射率: 138.953 cm^3
• 极化性: 52.65273 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -6.87
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6