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

• ChemBase编号: 826771
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: C(=O)(c1cnc(NCc2ncncc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncn1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N5O3/c1-26(12-17-13-28-18-4-2-3-5-19(18)29-17)21(27)15-6-7-20(23-10-15)24-11-16-8-9-22-14-25-16/h2-10,14,17H,11-13H2,1H3,(H,23,24)
• InChIKey: IRHOKRKWMSHXDR-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-[(pyrimidin-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyrimidin-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(pyrimidin-4-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 17.900995
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2641424
• LogD (pH = 7.4): 1.376207
• Log P: 1.3778566
• 摩尔折射率: 108.7515 cm^3
• 极化性: 40.653088 Å^3
• 极化表面积: 89.47 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: 0.61
• LOG S: -2.58
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6