N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 484561
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCC1(N(C)C)CCOCC1)CCNC2)c1cnccc1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C20H28N6O/c1-26(2)20(6-10-27-11-7-20)14-23-19-16-5-9-22-13-17(16)24-18(25-19)15-4-3-8-21-12-15/h3-4,8,12,22H,5-7,9-11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: GHEHGUXCJDAYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.553352
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.2079396
• LogD (pH = 7.4): -1.9862812
• Log P: 0.78255975
• 摩尔折射率: 118.9034 cm^3
• 极化性: 41.520172 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.71
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5