5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine

• ChemBase编号: 331143
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(nc(nc1CN(C(=O)c1cnc(cc1)N)CC2)C)N(C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C16H20N6O/c1-10-19-13-9-22(7-6-12(13)15(20-10)21(2)3)16(23)11-4-5-14(17)18-8-11/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18)
• InChIKey: JVBCRGRWIXJGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine
• 别名: 7-[(6-amino-3-pyridinyl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78012663
• LogD (pH = 7.4): 1.1550428
• Log P: 1.1610821
• 摩尔折射率: 91.2176 cm^3
• 极化性: 32.601757 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2