7-(1,4-dioxane-2-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 694258
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1OCCOC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1COCCO1
• InChI: InChI=1S/C19H23N5O3/c1-23(2)18-14-5-8-24(19(25)16-12-26-9-10-27-16)11-15(14)21-17(22-18)13-3-6-20-7-4-13/h3-4,6-7,16H,5,8-12H2,1-2H3
• InChIKey: SJASPZQCMFXHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,4-dioxane-2-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(1,4-dioxane-2-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(1,4-dioxan-2-ylcarbonyl)-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.05312
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0539235
• LogD (pH = 7.4): 1.0813205
• Log P: 1.0816804
• 摩尔折射率: 111.5931 cm^3
• 极化性: 38.620594 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3