2-cyclopropyl-4-methyl-5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 492322
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c(nc(nc2)C2CC2)C)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N5O/c1-13(2)25-10-8-21-19(25)16-5-4-9-24(12-16)20(26)17-11-22-18(15-6-7-15)23-14(17)3/h8,10-11,13,15-16H,4-7,9,12H2,1-3H3
• InChIKey: SECWRKZPGXDCKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4446504
• LogD (pH = 7.4): 2.1034453
• Log P: 2.1314216
• 摩尔折射率: 101.311 cm^3
• 极化性: 38.193867 Å^3
• 极化表面积: 63.91 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: 0.6
• LOG S: -2.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4