N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 743499
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(Cc2cnc(nc2)C)CC(CNC(=O)c2ccncc2)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(C1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C17H21N5O/c1-13-19-9-15(10-20-13)12-22-7-4-14(11-22)8-21-17(23)16-2-5-18-6-3-16/h2-3,5-6,9-10,14H,4,7-8,11-12H2,1H3,(H,21,23)
• InChIKey: VSNSBQYYWODFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.17019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2191422
• LogD (pH = 7.4): -0.4604266
• Log P: 0.14758205
• 摩尔折射率: 89.3468 cm^3
• 极化性: 33.678238 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5