4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 521534
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(cc(ncn1)C1CCN(CCC(c2oc(cc2)C)C)CC1)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1ncnc(c1)N1CCCC1)C
• InChI: InChI=1S/C22H32N4O/c1-17(21-6-5-18(2)27-21)7-12-25-13-8-19(9-14-25)20-15-22(24-16-23-20)26-10-3-4-11-26/h5-6,15-17,19H,3-4,7-14H2,1-2H3
• InChIKey: ZZSFJLNIZMCSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46666247
• LogD (pH = 7.4): 2.0849319
• Log P: 3.7026067
• 摩尔折射率: 111.458 cm^3
• 极化性: 41.75111 Å^3
• 极化表面积: 45.4 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: 3.33
• LOG S: -3.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6