N-[2-(dimethylamino)pentyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 660041
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(N(C)C)CCC)CC1
• Canonical SMILES: CCCC(N(C)C)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-4-6-16(25(2)3)12-22-19-17-8-10-26(13-18(17)23-14-24-19)20(27)15-7-5-9-21-11-15/h5,7,9,11,14,16H,4,6,8,10,12-13H2,1-3H3,(H,22,23,24)
• InChIKey: SCTPASHZOPWYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)pentyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)pentyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pentane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.923067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.885811
• LogD (pH = 7.4): -0.3992927
• Log P: 1.4454353
• 摩尔折射率: 108.9074 cm^3
• 极化性: 40.41243 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7