N-(2-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase编号: 838268
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C25H27N5O2/c1-17-4-3-5-21(14-17)22-15-28-25(20-6-10-26-11-7-20)29-24(22)19-8-12-30(13-9-19)23(32)16-27-18(2)31/h3-7,10-11,14-15,19H,8-9,12-13,16H2,1-2H3,(H,27,31)
• InChIKey: HMNQBELSJURYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{4-[5-(3-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.084321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2242837
• LogD (pH = 7.4): 2.2268662
• Log P: 2.2269
• 摩尔折射率: 133.5464 cm^3
• 极化性: 48.907223 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.38
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5