N-methyl-6-[(3-methylphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 756984
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1cc(ccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H27N5O/c1-15-6-5-7-16(12-15)13-25-11-8-18-17(14-25)19(24-21(22-2)23-18)20(27)26-9-3-4-10-26/h5-7,12H,3-4,8-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: WEGUBQMAWQIXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(3-methylphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-[(3-methylphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(3-methylbenzyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0313015
• LogD (pH = 7.4): 2.394627
• Log P: 2.539943
• 摩尔折射率: 109.8312 cm^3
• 极化性: 40.43444 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.61
• LOG S: -2.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4