4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 691713
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCc3ncccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1[nH]c(cc1C)C)SCc1ccccn1
• InChI: InChI=1S/C23H27N5OS/c1-15-11-17(3)26-21(15)22(29)28-10-6-7-18(13-28)20-16(2)12-25-23(27-20)30-14-19-8-4-5-9-24-19/h4-5,8-9,11-12,18,26H,6-7,10,13-14H2,1-3H3
• InChIKey: RSABGZCUUFMGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.077203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6911356
• LogD (pH = 7.4): 3.7146304
• Log P: 3.7149389
• 摩尔折射率: 122.4822 cm^3
• 极化性: 46.059624 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -7.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5