2-{3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 746869
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1CN(CC(=O)N)CCC1)CC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C19H27N5O3/c20-16(25)11-23-6-1-2-13(9-23)19(27)24-7-5-14-15(10-24)21-17(22-18(14)26)8-12-3-4-12/h12-13H,1-11H2,(H2,20,25)(H,21,22,26)
• InChIKey: NTDCLHRVPRCSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.197552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2502024
• LogD (pH = 7.4): -1.6008143
• Log P: -1.369102
• 摩尔折射率: 100.7894 cm^3
• 极化性: 38.496803 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.31
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5