5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide

• ChemBase编号: 359151
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: s1c(C2N(CC3CC3)CCC2)ccc1C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4OS/c25-20(23-11-10-22-16-3-1-9-21-13-16)19-8-7-18(26-19)17-4-2-12-24(17)14-15-5-6-15/h1,3,7-9,13,15,17,22H,2,4-6,10-12,14H2,(H,23,25)
• InChIKey: VQCBVPCSYOMOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylmethyl)-2-pyrrolidinyl]-N-[2-(3-pyridinylamino)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.936387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0179478
• LogD (pH = 7.4): 0.9331211
• Log P: 2.337248
• 摩尔折射率: 106.5289 cm^3
• 极化性: 40.150543 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8