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

• ChemBase编号: 465571
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H28N6O/c1-15-17(14-22-20(23-15)26-9-4-3-5-10-26)19(27)25-11-6-16(7-12-25)18-21-8-13-24(18)2/h8,13-14,16H,3-7,9-12H2,1-2H3
• InChIKey: JIZCUJLOQCRARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-(piperidin-1-yl)pyrimidine
• 别名: 4-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-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): 0.91754895
• LogD (pH = 7.4): 1.5816231
• Log P: 1.614267
• 摩尔折射率: 106.7906 cm^3
• 极化性: 39.417377 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3