2-(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 700305
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(N2CCC(C3CN(Cc4oc(c(c4)C)C)CC3)CC2)ncccn1
• Canonical SMILES: Cc1oc(cc1C)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N4O/c1-15-12-19(25-16(15)2)14-23-9-4-18(13-23)17-5-10-24(11-6-17)20-21-7-3-8-22-20/h3,7-8,12,17-18H,4-6,9-11,13-14H2,1-2H3
• InChIKey: ORUKJZJDPHUGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(4-{1-[(4,5-dimethyl-2-furyl)methyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.308526
• LogD (pH = 7.4): 0.97613966
• Log P: 3.0797296
• 摩尔折射率: 101.9784 cm^3
• 极化性: 38.146194 Å^3
• 极化表面积: 45.4 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: 3.72
• LOG S: -4.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4