N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 518922
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(CNC(=O)C2OCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCO1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H24N4O2/c1-23(12-9-16-7-2-3-10-20-16)18-15(6-4-11-21-18)14-22-19(24)17-8-5-13-25-17/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,22,24)
• InChIKey: AILBTYNCKQENRF-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]oxolane-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxolane-2-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.728588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70671326
• LogD (pH = 7.4): 1.6411963
• Log P: 1.6716074
• 摩尔折射率: 96.933 cm^3
• 极化性: 36.932053 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: 1.25
• LOG S: -3.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7