6-(hydroxymethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 789785
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c22-10-12-2-1-3-14(20-12)16(23)17-9-13-8-15(19-11-18-13)21-4-6-24-7-5-21/h1-3,8,11,22H,4-7,9-10H2,(H,17,23)
• InChIKey: MMXRGWQENCDYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-2-carboxamide
• 别名: 6-(hydroxymethyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.905127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.12867248
• LogD (pH = 7.4): -0.10402601
• Log P: -0.10370222
• 摩尔折射率: 88.3692 cm^3
• 极化性: 32.899155 Å^3
• 极化表面积: 100.47 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: 6
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.27
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5