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

• ChemBase编号: 603533
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c12c(nc(nc1CN(C(=O)CN1CC(CC1)N(C)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C18H30N6O/c1-13-19-16-11-24(9-7-15(16)18(20-13)22(4)5)17(25)12-23-8-6-14(10-23)21(2)3/h14H,6-12H2,1-5H3
• InChIKey: WCBXLQUGQRWKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[3-(dimethylamino)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
• 别名: 7-{[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8935695
• LogD (pH = 7.4): -1.1115441
• Log P: 0.6710288
• 摩尔折射率: 101.7048 cm^3
• 极化性: 38.18028 Å^3
• 极化表面积: 55.81 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: 0
• Log P: 0.38
• LOG S: -2.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4