N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 580257
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2oc(cc2)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1ccc(o1)C)C)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-5-25(14-19-21-10-11-23(19)3)20(26)16-7-9-18(22-12-16)24(4)13-17-8-6-15(2)27-17/h6-12H,5,13-14H2,1-4H3
• InChIKey: WCTLUNPRWACLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(5-methylfuran-2-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(5-methyl-2-furyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3703697
• LogD (pH = 7.4): 1.9812132
• Log P: 2.000002
• 摩尔折射率: 106.2079 cm^3
• 极化性: 39.010574 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.38
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6