5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 731596
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H28N6O/c1-16-18(12-22-20(23-16)25-8-3-2-4-9-25)19(27)26-10-5-6-17(14-26)13-24-11-7-21-15-24/h7,11-12,15,17H,2-6,8-10,13-14H2,1H3
• InChIKey: XRQXYXXLODWYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-4-methyl-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.000123
• LogD (pH = 7.4): 1.4651515
• Log P: 1.53354
• 摩尔折射率: 106.7939 cm^3
• 极化性: 39.497334 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4