N,N-dimethyl-7-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 446261
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1ON=C(C1)C)CC2)N(C)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c1-12-10-16(27-23-12)19(26)25-9-6-14-15(11-25)21-17(22-18(14)24(2)3)13-4-7-20-8-5-13/h4-5,7-8,16H,6,9-11H2,1-3H3
• InChIKey: WWYYGYDHMYXZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(3-methyl-4,5-dihydro-5-isoxazolyl)carbonyl]-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.345736
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9668814
• LogD (pH = 7.4): 1.9971797
• Log P: 1.9975767
• 摩尔折射率: 112.1452 cm^3
• 极化性: 38.646507 Å^3
• 极化表面积: 83.81 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.94
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3