N-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide

• ChemBase编号: 637810
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CCN(CCC(=O)NC)CC1)C)N1CCOCC1
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-14-20-16(13-17(21-14)23-9-11-25-12-10-23)15-3-6-22(7-4-15)8-5-18(24)19-2/h13,15H,3-12H2,1-2H3,(H,19,24)
• InChIKey: XHSYNMMNCGJHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-methyl-3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• 别名: N-methyl-3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.538949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5611637
• LogD (pH = 7.4): -0.6486718
• Log P: 0.87445766
• 摩尔折射率: 98.984 cm^3
• 极化性: 37.285088 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5