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

• ChemBase编号: 537220
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCCN1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CCCN1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(5-4-11-23-9-2-1-3-10-23)24-12-8-16-17(14-24)21-18(22-20(16)26)13-15-6-7-15/h15H,1-14H2,(H,21,22,26)
• InChIKey: QSZNSUJAKUONSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[4-(piperidin-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[4-(piperidin-1-yl)butanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[4-(1-piperidinyl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.2194761
• Log P: 0.0428479
• 摩尔折射率: 102.3357 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.976579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.604372

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1