1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 583448
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C19H27N5O/c1-4-24-10-7-20-18(24)15-5-8-23(9-6-15)12-16-11-17-13(2)21-14(3)22-19(17)25-16/h7,10,15-16H,4-6,8-9,11-12H2,1-3H3
• InChIKey: YTRLHVIYUYKNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 6-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2882439
• LogD (pH = 7.4): 1.1284543
• Log P: 2.1347
• 摩尔折射率: 98.5508 cm^3
• 极化性: 37.40418 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.25
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4