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

• ChemBase编号: 511115
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C1OCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C1CCCO1
• InChI: InChI=1S/C19H23N5O2/c1-23(2)18-14-7-9-24(19(25)16-6-4-10-26-16)12-15(14)21-17(22-18)13-5-3-8-20-11-13/h3,5,8,11,16H,4,6-7,9-10,12H2,1-2H3
• InChIKey: MMVWCQTZZWIVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.891115
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7272489
• LogD (pH = 7.4): 1.7490606
• Log P: 1.7493454
• 摩尔折射率: 110.0596 cm^3
• 极化性: 37.913166 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: 0.48
• LOG S: -2.19
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3