N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 830931
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(17-4-3-16(27-17)13-23-5-1-2-6-23)20-12-15-11-18(22-14-21-15)24-7-9-26-10-8-24/h3-4,11,14H,1-2,5-10,12-13H2,(H,20,25)
• InChIKey: HSOGECYJLYJPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.732085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6552496
• LogD (pH = 7.4): 0.11965102
• Log P: 0.74143976
• 摩尔折射率: 102.9565 cm^3
• 极化性: 38.188396 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.85
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6