2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 627318
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1cc(ncc1)N
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccnc(c1)N)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-22-10-5-16(6-11-22)23(13-14-2-7-20-8-3-14)18(24)15-4-9-21-17(19)12-15/h2-4,7-9,12,16H,5-6,10-11,13H2,1H3,(H2,19,21)
• InChIKey: KTNSKUAVNTYVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• 别名: 2-amino-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6772513
• LogD (pH = 7.4): -0.7047212
• Log P: 0.3527042
• 摩尔折射率: 95.6936 cm^3
• 极化性: 35.78291 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.8
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4