4-cyclopentyl-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 619815
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-26-15-14-24-13-10-21-19(24)17-7-11-25(12-8-17)20-22-9-6-18(23-20)16-4-2-3-5-16/h6,9-10,13,16-17H,2-5,7-8,11-12,14-15H2,1H3
• InChIKey: LJTFJKXKAYHQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopentyl-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.127419
• LogD (pH = 7.4): 2.9545586
• Log P: 3.0878665
• 摩尔折射率: 103.4215 cm^3
• 极化性: 39.025322 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6