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

• ChemBase编号: 397257
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCC1CC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)CCC1CC1
• InChI: InChI=1S/C20H25N5O/c1-24(2)20-16-9-11-25(18(26)8-7-14-5-6-14)13-17(16)22-19(23-20)15-4-3-10-21-12-15/h3-4,10,12,14H,5-9,11,13H2,1-2H3
• InChIKey: MUHUZFJZEYUYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-cyclopropylpropanoyl)-N,N-dimethyl-2-pyridin-3-yl-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): 2.733972
• LogD (pH = 7.4): 2.75579
• Log P: 2.756075
• 摩尔折射率: 112.8952 cm^3
• 极化性: 39.05692 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5