4-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 822558
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(c1cc(C(=O)NC(C)C)ncc1)CC2
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-12(2)22-20(27)16-10-14(5-7-21-16)25-8-6-15-17(11-25)23-18(24-19(15)26)9-13-3-4-13/h5,7,10,12-13H,3-4,6,8-9,11H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: IJTASAGJWADKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.187773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0946568
• LogD (pH = 7.4): 1.1452436
• Log P: 1.1522381
• 摩尔折射率: 104.1512 cm^3
• 极化性: 38.712635 Å^3
• 极化表面积: 86.69 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: 2
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5