N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 579331
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1c2c(cnc1CNC(=O)CCc1c(ncs1)C)CCC2
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H18N4OS/c1-10-13(21-9-18-10)5-6-15(20)17-8-14-16-7-11-3-2-4-12(11)19-14/h7,9H,2-6,8H2,1H3,(H,17,20)
• InChIKey: INEXSDYPWDKSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.813071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5562383
• LogD (pH = 7.4): 1.5566336
• Log P: 1.5566401
• 摩尔折射率: 81.6685 cm^3
• 极化性: 30.910877 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 0.75
• LOG S: -2.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5