1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(propan-2-yloxy)propan-1-one

• ChemBase编号: 613033
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(OC(C)C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(OC(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-12(2)27-13(3)17(25)24-10-7-15-14(11-24)16(22-19(20-4)21-15)18(26)23-8-5-6-9-23/h12-13H,5-11H2,1-4H3,(H,20,21,22)
• InChIKey: PHHJLVXIMJTMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC传统名: 2-isopropoxy-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• 别名: 6-(2-isopropoxypropanoyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6969482
• LogD (pH = 7.4): 0.69696826
• Log P: 0.69696856
• 摩尔折射率: 104.5633 cm^3
• 极化性: 38.79129 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5