2-methyl-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: 718372
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H23N5O2/c1-11-19-16-10-23(9-8-13(16)18(25)20-11)17(24)7-6-15-12-4-2-3-5-14(12)21-22-15/h2-10H2,1H3,(H,21,22)(H,19,20,25)
• InChIKey: OBKJCFAYCYQEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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-methyl-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-methyl-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: 9.222164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17682247
• LogD (pH = 7.4): 0.17134446
• Log P: 0.17709358
• 摩尔折射率: 95.4362 cm^3
• 极化性: 35.35157 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.14
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3