2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 634322
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: n1(C(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C
• InChI: InChI=1S/C16H21ClN6O/c1-10(23-8-12(17)7-18-23)16(24)22-6-5-13-14(9-22)19-11(2)20-15(13)21(3)4/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: QLGOPPFGDIPTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-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): 1.7409015
• LogD (pH = 7.4): 1.932112
• Log P: 1.935192
• 摩尔折射率: 105.3911 cm^3
• 极化性: 35.003548 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: 1.7
• LOG S: -3.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3