7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 745868
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C1CC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-22(2)17-14-7-9-23(18(24)12-5-6-12)11-15(14)20-16(21-17)13-4-3-8-19-10-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3
• InChIKey: NYNPHOBCMOUUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-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): 2.1222222
• LogD (pH = 7.4): 2.1440423
• Log P: 2.1443272
• 摩尔折射率: 103.7191 cm^3
• 极化性: 35.37351 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.51
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3