2-(dimethylamino)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 856587
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N6O2/c1-24(2)19-20-16-11-25(10-9-13(16)18(27)21-19)17(26)8-7-15-12-5-3-4-6-14(12)22-23-15/h3-11H2,1-2H3,(H,22,23)(H,20,21,27)
• InChIKey: MYNOJKLBHPOJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40960395
• LogD (pH = 7.4): 0.43043235
• Log P: 0.44030017
• 摩尔折射率: 104.3043 cm^3
• 极化性: 38.336433 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4