2,2-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 714676
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(CNC(=O)C2CC(OCC2)(C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2)15-17(10-14-28-22)21(27)25-16-18-7-6-12-24-20(18)26(3)13-9-19-8-4-5-11-23-19/h4-8,11-12,17H,9-10,13-16H2,1-3H3,(H,25,27)
• InChIKey: SQSALKFAGIHLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.319028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3812325
• LogD (pH = 7.4): 2.3157213
• Log P: 2.3461325
• 摩尔折射率: 111.001 cm^3
• 极化性: 42.45406 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7