4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 408733
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1c(nccc1C1CN(Cc2oc(cc2)CC)CCC1)SCCN1CCCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H32N4OS/c1-2-19-7-8-20(27-19)17-26-13-5-6-18(16-26)21-9-10-23-22(24-21)28-15-14-25-11-3-4-12-25/h7-10,18H,2-6,11-17H2,1H3
• InChIKey: NNZXBWYPEHMVRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 45.29505 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4882132
• LogD (pH = 7.4): 2.0372822
• Log P: 3.8022022
• 摩尔折射率: 118.0315 cm^3

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.42