N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 348186
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(c(CNC(=O)c2cc3c(OCO3)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C22H22N4O3/c1-26(12-9-18-6-2-3-10-23-18)21-17(5-4-11-24-21)14-25-22(27)16-7-8-19-20(13-16)29-15-28-19/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,25,27)
• InChIKey: HCJCVZIKTIRCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.740532
• LogD (pH = 7.4): 2.6749759
• Log P: 2.705383
• 摩尔折射率: 109.6307 cm^3
• 极化性: 41.445942 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.43
• LOG S: -4.44
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7