N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 399020
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C(=O)(c1cnc(NCc2ccncc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H22N4O3/c1-26(14-18-15-28-19-4-2-3-5-20(19)29-18)22(27)17-6-7-21(25-13-17)24-12-16-8-10-23-11-9-16/h2-11,13,18H,12,14-15H2,1H3,(H,24,25)
• InChIKey: QGHVWTLHMJTLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyridin-4-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.073555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7752509
• LogD (pH = 7.4): 1.9988921
• Log P: 2.0022225
• 摩尔折射率: 110.4525 cm^3
• 极化性: 41.527157 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.17
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6