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

• ChemBase编号: 818070
• 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)C1(CN(CCC1)CC)C)CC2
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-3-23-9-4-8-20(2,13-23)19(26)24-10-7-15-16(12-24)21-17(22-18(15)25)11-14-5-6-14/h14H,3-13H2,1-2H3,(H,21,22,25)
• InChIKey: OHMZEJDWURTNER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3776777
• LogD (pH = 7.4): -1.1659915
• Log P: 0.14625822
• 摩尔折射率: 102.1322 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4