1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 361355
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H24N4O/c1-19(9-10-19)18(24)22-14-15-6-5-12-21-17(15)23(2)13-8-16-7-3-4-11-20-16/h3-7,11-12H,8-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: KUACDAYESYJRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.205619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5988863
• LogD (pH = 7.4): 2.5333743
• Log P: 2.5637856
• 摩尔折射率: 95.0935 cm^3
• 极化性: 36.237038 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7