methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 411305
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(ncc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-15-4-5-18(24-15)14-23-8-6-16(7-9-23)12-22(2)13-17-10-20-19(25-3)21-11-17/h4-5,10-11,16H,6-9,12-14H2,1-3H3
• InChIKey: YVZFDMLFMNYGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[2-(methylthio)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.286593
• LogD (pH = 7.4): 0.115277305
• Log P: 2.7698233
• 摩尔折射率: 106.3922 cm^3
• 极化性: 40.573086 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.66
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6