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

• ChemBase编号: 741398
• 分子式: C19H23N9O
• 平均质量: 393.44562
• 单一同位素质量: 393.2025564
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(nc(n2)c2ccncc2)N(C)C)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H23N9O/c1-26(2)18-14-5-9-27(19(29)16-12-28(10-6-20)25-24-16)11-15(14)22-17(23-18)13-3-7-21-8-4-13/h3-4,7-8,12H,5-6,9-11,20H2,1-2H3
• InChIKey: MLJVIBGADUASJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-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-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.604966
• LogD (pH = 7.4): -1.6069942
• Log P: 0.5862514
• 摩尔折射率: 131.8286 cm^3
• 极化性: 41.047066 Å^3
• 极化表面积: 118.95 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: 7
• 质子供体: 1
• Log P: -1.91
• LOG S: -1.75
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 5