N,N,2-trimethyl-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 344690
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H26N6O/c1-11(2)14-9-16(23(6)21-14)18(25)24-8-7-13-15(10-24)19-12(3)20-17(13)22(4)5/h9,11H,7-8,10H2,1-6H3
• InChIKey: MPFVINKRLUIXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-isopropyl-2-methylpyrazole-3-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9598466
• LogD (pH = 7.4): 2.1508245
• Log P: 2.1539009
• 摩尔折射率: 110.9344 cm^3
• 极化性: 36.376873 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3