2-(cyclopropylmethyl)-7-(1-methylazepane-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 502106
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1N(C)CCCCC1)CC2
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-22-9-4-2-3-5-16(22)19(25)23-10-8-14-15(12-23)20-17(21-18(14)24)11-13-6-7-13/h13,16H,2-12H2,1H3,(H,20,21,24)
• InChIKey: ORLAIDWPFVJCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-(1-methylazepane-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-(1-methylazepane-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(1-methyl-2-azepanyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.24473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8779004
• LogD (pH = 7.4): -0.11422221
• Log P: 0.60191387
• 摩尔折射率: 97.2276 cm^3
• 极化性: 37.24677 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.87
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3