4-{methyl[(3-methyloxetan-3-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 824650
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1cc(N(CC2(COC2)C)C)ccn1)NCc1cnccc1
• Canonical SMILES: O=C(c1nccc(c1)N(CC1(C)COC1)C)NCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-18(12-24-13-18)11-22(2)15-5-7-20-16(8-15)17(23)21-10-14-4-3-6-19-9-14/h3-9H,10-13H2,1-2H3,(H,21,23)
• InChIKey: INPFLMCGIMVQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(3-methyloxetan-3-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{methyl[(3-methyloxetan-3-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{methyl[(3-methyl-3-oxetanyl)methyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.492489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91364294
• LogD (pH = 7.4): 1.0511198
• Log P: 1.0530499
• 摩尔折射率: 92.5701 cm^3
• 极化性: 34.95554 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6