propan-2-yl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase编号: 449012
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)OC(C)C)CC2)N(C)C
• Canonical SMILES: CC(OC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)25-18(24)23-10-7-14-15(11-23)20-16(21-17(14)22(3)4)13-5-8-19-9-6-13/h5-6,8-9,12H,7,10-11H2,1-4H3
• InChIKey: FEKGSGGBJBHBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC传统名: isopropyl 4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• 别名: isopropyl 4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7690516
• LogD (pH = 7.4): 2.7963548
• Log P: 2.7967134
• 摩尔折射率: 107.1109 cm^3
• 极化性: 36.797104 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4