2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 713694
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N7O2/c1-11-20-17-14(3-2-7-26(17)24-11)22-19(28)25-8-6-13-15(10-25)21-16(23-18(13)27)9-12-4-5-12/h2-3,7,12H,4-6,8-10H2,1H3,(H,22,28)(H,21,23,27)
• InChIKey: KITQZEIJOIGQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-(cyclopropylmethyl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.182325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.530128
• LogD (pH = 7.4): 1.523855
• Log P: 1.5303562
• 摩尔折射率: 115.7602 cm^3
• 极化性: 38.161465 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.38
• 极化表面积: 108.28 Å^2
• 可自由旋转的化学键: 3