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

• ChemBase编号: 318035
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C25H26N4O3S/c1-17-14-27-25(33-16-21-10-3-4-11-26-21)28-22(17)20-9-6-12-29(15-20)23(30)18-7-5-8-19(13-18)24(31)32-2/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3
• InChIKey: FPYLLGMFSWFPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9817448
• LogD (pH = 7.4): 4.0052395
• Log P: 4.005548
• 摩尔折射率: 129.6803 cm^3
• 极化性: 49.244316 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -7.05
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 6