1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 335838
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(CN(C(=O)C3CC3)CC2)ncn1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1ncnc2c1CCN(C2)C(=O)C1CC1)CC
• InChI: InChI=1S/C19H29N5O/c1-3-22(4-2)15-7-9-23(11-15)18-16-8-10-24(19(25)14-5-6-14)12-17(16)20-13-21-18/h13-15H,3-12H2,1-2H3
• InChIKey: PUSPVCDLYFSHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9175109
• LogD (pH = 7.4): -0.68192506
• Log P: 1.5021468
• 摩尔折射率: 100.5478 cm^3
• 极化性: 37.841995 Å^3
• 极化表面积: 52.57 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: 0.53
• LOG S: -2.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5