2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 332711
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1sc(nc1)CN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5O2S/c1-11-19-13-9-22(7-4-12(13)16(23)20-11)17(24)14-8-18-15(25-14)10-21-5-2-3-6-21/h8H,2-7,9-10H2,1H3,(H,19,20,23)
• InChIKey: QFJZTCYWQLGDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.223006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4821392
• LogD (pH = 7.4): -0.48912957
• Log P: -0.4304954
• 摩尔折射率: 96.4097 cm^3
• 极化性: 35.99898 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.1
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3