N-ethyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrimidin-2-amine

• ChemBase编号: 537002
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1cnc(nc1)NCC)CC2)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C19H25N7O/c1-3-20-19-21-10-14(11-22-19)18(27)26-9-6-15-16(12-26)23-13(2)24-17(15)25-7-4-5-8-25/h10-11H,3-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: BHPWJQRHJOGMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.3166895
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3085035
• LogD (pH = 7.4): 1.4813684
• Log P: 1.4840887
• 摩尔折射率: 107.4543 cm^3
• 极化性: 38.35864 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.84
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4