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

• ChemBase编号: 379772
• 分子式: C17H18ClN7O
• 平均质量: 371.82412
• 单一同位素质量: 371.12613591
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H18ClN7O/c1-10-6-19-16-13(18)14(22-25(16)7-10)17(26)24-5-4-11-12(8-24)20-9-21-15(11)23(2)3/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: JOJZYYQKWGOEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 2.0582645
• LogD (pH = 7.4): 2.0788372
• Log P: 2.079106
• 摩尔折射率: 110.9258 cm^3
• 极化性: 36.42305 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.21
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2