N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 719880
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N6O/c1-22(2)16-12-7-8-23(9-14(12)18-10-19-16)17(24)15-11-5-3-4-6-13(11)20-21-15/h10H,3-9H2,1-2H3,(H,20,21)
• InChIKey: XFPKZSYNSSJZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.92949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7815996
• LogD (pH = 7.4): 1.802176
• Log P: 1.8024449
• 摩尔折射率: 94.5653 cm^3
• 极化性: 33.901886 Å^3
• 极化表面积: 78.01 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: 0.27
• LOG S: -3.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2