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

• ChemBase编号: 671731
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCC(N(C)C)CCC
• Canonical SMILES: CCCC(N(C)C)CNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C19H28N6/c1-4-5-15(25(2)3)12-22-19-16-8-11-21-13-17(16)23-18(24-19)14-6-9-20-10-7-14/h6-7,9-10,15,21H,4-5,8,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: HNZFDBBSPMYJFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.325808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5551884
• LogD (pH = 7.4): -0.26943645
• Log P: 2.387116
• 摩尔折射率: 114.0821 cm^3
• 极化性: 39.729324 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 0.87
• LOG S: -1.42
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7