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

• ChemBase编号: 372303
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCC1CC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CCC1CC1
• InChI: InChI=1S/C20H25N5O/c1-24(2)20-16-9-12-25(18(26)6-5-14-3-4-14)13-17(16)22-19(23-20)15-7-10-21-11-8-15/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3
• InChIKey: HGHFGLCFSCCXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(dimethylamino)-2-(pyridin-4-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-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-(3-cyclopropylpropanoyl)-N,N-dimethyl-2-pyridin-4-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): 2.7282956
• LogD (pH = 7.4): 2.7557147
• Log P: 2.756075
• 摩尔折射率: 112.8952 cm^3
• 极化性: 39.055183 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: 1.99
• LOG S: -3.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5