3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 859000
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H30N4O2S/c1-26-19-21-11-16(12-22-19)14-23-8-6-15(7-9-23)4-5-18(24)20-13-17-3-2-10-25-17/h11-12,15,17H,2-10,13-14H2,1H3,(H,20,24)
• InChIKey: ZVMRLGWQHPYPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.576177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3462547
• LogD (pH = 7.4): 1.3604524
• Log P: 1.8397386
• 摩尔折射率: 106.5015 cm^3
• 极化性: 41.20942 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.51
• LOG S: -3.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7