5-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 730239
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(N2C(c3sc(C(=O)NC)cc3)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCCC2c2ccc(s2)C(=O)NC)c2c(n1)cccc2
• InChI: InChI=1S/C20H23N5OS/c1-22-20(26)17-9-8-16(27-17)15-7-4-12-25(15)19-13-5-2-3-6-14(13)23-18(24-19)10-11-21/h2-3,5-6,8-9,15H,4,7,10-12,21H2,1H3,(H,22,26)
• InChIKey: PBDLKSGSYQNMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[2-(2-aminoethyl)quinazolin-4-yl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1673378
• LogD (pH = 7.4): 1.313512
• Log P: 3.3123507
• 摩尔折射率: 108.699 cm^3
• 极化性: 41.88453 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5