1-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 563206
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1cc(oc1)CN1CCOCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-21-16(18(20)24)9-13-2-3-23(11-17(13)21)19(25)14-8-15(27-12-14)10-22-4-6-26-7-5-22/h8-9,12H,2-7,10-11H2,1H3,(H2,20,24)
• InChIKey: YPSUHYGRHAWQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-[5-(4-morpholinylmethyl)-3-furoyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5168258
• LogD (pH = 7.4): -0.19322814
• Log P: -0.18705446
• 摩尔折射率: 101.349 cm^3
• 极化性: 37.486378 Å^3
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 4