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

• ChemBase编号: 483544
• 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)CCC1CN(CCC1)C)CC2
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-23-9-2-3-15(12-23)6-7-19(25)24-10-8-16-17(13-24)21-18(22-20(16)26)11-14-4-5-14/h14-15H,2-13H2,1H3,(H,21,22,26)
• InChIKey: NILOSRHGDNMKNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.443783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5668771
• LogD (pH = 7.4): -1.0157145
• Log P: 0.14848676
• 摩尔折射率: 102.1357 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.37
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5