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

• ChemBase编号: 854719
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(NCC1CN(Cc2cc(O)ccc2)CC1)c1cc(ncc1)N
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H22N4O2/c19-17-9-15(4-6-20-17)18(24)21-10-14-5-7-22(12-14)11-13-2-1-3-16(23)8-13/h1-4,6,8-9,14,23H,5,7,10-12H2,(H2,19,20)(H,21,24)
• InChIKey: ONJQIGFINKTLCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8405079
• LogD (pH = 7.4): 0.038549375
• Log P: 0.85112476
• 摩尔折射率: 95.0529 cm^3
• 极化性: 35.446465 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.474673

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -1.79
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5