7-cyclopropanecarbonyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 701613
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCC23N(CCC2)CCC3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCC12CCCN2CCC1)C1CC1
• InChI: InChI=1S/C20H29N5O/c26-19(15-3-4-15)24-12-5-16-17(13-24)22-14-23-18(16)21-9-8-20-6-1-10-25(20)11-2-7-20/h14-15H,1-13H2,(H,21,22,23)
• InChIKey: XJJQDXDSNSLDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.943054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4386551
• LogD (pH = 7.4): -1.741025
• Log P: 1.0601538
• 摩尔折射率: 103.7564 cm^3
• 极化性: 38.95659 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5