5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 757841
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C1ON=C(C1)C(C)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)15-10-17(26-22-15)19(25)24-9-6-14-16(11-24)20-13(3)21-18(14)23-7-4-5-8-23/h12,17H,4-11H2,1-3H3
• InChIKey: KMARFHKSCHFHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5-dihydro-1,2-oxazole
• 别名: 7-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.3283
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7702825
• LogD (pH = 7.4): 2.9459527
• Log P: 2.9487092
• 摩尔折射率: 100.2578 cm^3
• 极化性: 37.68181 Å^3
• 极化表面积: 70.92 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: 0
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3