1-[2-(dimethylamino)-6-(2-methylfuran-3-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 817473
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(c2c(nc1N(C)C)CCN(C(=O)c1c(occ1)C)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1ccoc1C)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-13-15(7-11-28-13)19(27)25-10-6-17-16(12-25)18(22-20(21-17)23(2)3)24-8-4-14(26)5-9-24/h7,11,14,26H,4-6,8-10,12H2,1-3H3
• InChIKey: INLCVACSIHZMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(2-methylfuran-3-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(2-methylfuran-3-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(2-methyl-3-furoyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5863962
• LogD (pH = 7.4): 1.2665229
• Log P: 1.2891107
• 摩尔折射率: 109.4426 cm^3
• 极化性: 39.50227 Å^3

Provided by Chembridge

• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.27