N,N,2-trimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 570702
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H21N7O/c1-11-14(9-19-16-5-7-20-25(11)16)18(26)24-8-6-13-15(10-24)21-12(2)22-17(13)23(3)4/h5,7,9H,6,8,10H2,1-4H3
• InChIKey: JCOMGFROQLCSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2828773
• LogD (pH = 7.4): 1.4741687
• Log P: 1.4772489
• 摩尔折射率: 111.2259 cm^3
• 极化性: 36.1978 Å^3

Provided by Chembridge

• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.25