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

• ChemBase编号: 842958
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(NCC1CN(C/C(=C/CC)/C)CC1)c1cc(ncc1)N
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1ccnc(c1)N)\C
• InChI: InChI=1S/C17H26N4O/c1-3-4-13(2)11-21-8-6-14(12-21)10-20-17(22)15-5-7-19-16(18)9-15/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H2,18,19)(H,20,22)/b13-4+
• InChIKey: LSTLPZXMQVJGCA-YIXHJXPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9011459
• LogD (pH = 7.4): -0.25217015
• Log P: 1.485631
• 摩尔折射率: 92.1786 cm^3
• 极化性: 34.216305 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6