N,N-dimethyl-7-(oxane-4-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 825008
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CCOCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-24(2)19-16-5-10-25(20(26)15-6-11-27-12-7-15)13-17(16)22-18(23-19)14-3-8-21-9-4-14/h3-4,8-9,15H,5-7,10-13H2,1-2H3
• InChIKey: PGDHSNRMGVTUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(oxane-4-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(oxane-4-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-(4-pyridinyl)-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.70561
• LogD (pH = 7.4): 1.733022
• Log P: 1.7333821
• 摩尔折射率: 115.0706 cm^3
• 极化性: 39.750916 Å^3
• 极化表面积: 71.45 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: 0.72
• LOG S: -2.49
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3