4-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 488070
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1c(nccc1C1CN(C/C(=C/c2occc2)/C)CCC1)SCCN1CCCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C23H32N4OS/c1-19(16-21-7-5-14-28-21)17-27-12-4-6-20(18-27)22-8-9-24-23(25-22)29-15-13-26-10-2-3-11-26/h5,7-9,14,16,20H,2-4,6,10-13,15,17-18H2,1H3/b19-16+
• InChIKey: BPKVHGUAFRCAPD-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90800947
• LogD (pH = 7.4): 2.504361
• Log P: 3.9333954
• 摩尔折射率: 122.9584 cm^3
• 极化性: 47.056248 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.57
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8