{5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol

• ChemBase编号: 838652
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1oc(cc1)CO)CC2)N(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H21N5O3/c1-24(2)19-15-7-10-25(20(27)17-4-3-14(12-26)28-17)11-16(15)22-18(23-19)13-5-8-21-9-6-13/h3-6,8-9,26H,7,10-12H2,1-2H3
• InChIKey: HYVLSLDBYXLZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• 别名: (5-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3014119
• LogD (pH = 7.4): 1.3287916
• Log P: 1.3291515
• 摩尔折射率: 116.0747 cm^3
• 极化性: 39.305473 Å^3
• 极化表面积: 95.59 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.33
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4