N2,N2,N4,N4-tetramethyl-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 580746
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(c(nc(n2)N(C)C)N(C)C)CC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C19H29N7O/c1-12(2)14-10-16(25(7)22-14)18(27)26-9-8-13-15(11-26)20-19(24(5)6)21-17(13)23(3)4/h10,12H,8-9,11H2,1-7H3
• InChIKey: HFQGYSYQJLVLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(5-isopropyl-2-methylpyrazole-3-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8589139
• LogD (pH = 7.4): 2.3916776
• Log P: 2.405646
• 摩尔折射率: 120.6846 cm^3
• 极化性: 39.43843 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4