N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 829555
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H19N3OS/c21-17(15-8-11-4-1-2-7-14(11)22-15)19-10-16-18-9-12-5-3-6-13(12)20-16/h8-9H,1-7,10H2,(H,19,21)
• InChIKey: QIDOLCRVLQHEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.391571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5856059
• LogD (pH = 7.4): 3.5856278
• Log P: 3.5856283
• 摩尔折射率: 87.5883 cm^3
• 极化性: 32.60526 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.37
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3