1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one

• ChemBase编号: 651537
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)CCO)CC2)N(C)C
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-21(2)17-12-6-9-22(15(24)7-10-23)11-14(12)19-16(20-17)13-5-3-4-8-18-13/h3-5,8,23H,6-7,9-11H2,1-2H3
• InChIKey: VTAIFWOXPGORHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxypropan-1-one
• 别名: 3-[4-(dimethylamino)-2-pyridin-2-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2031772
• LogD (pH = 7.4): 1.204557
• Log P: 1.2045746
• 摩尔折射率: 102.3495 cm^3
• 极化性: 34.894577 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 0.11
• LOG S: -2.99
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4