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

• ChemBase编号: 519706
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCC23N(CCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCC12CCCN2CCC1)C1CC1
• InChI: InChI=1S/C19H27N5O/c25-18(14-3-4-14)23-10-5-15-16(11-23)21-13-22-17(15)20-12-19-6-1-8-24(19)9-2-7-19/h13-14H,1-12H2,(H,20,21,22)
• InChIKey: JGWONHLHIMXDBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.720358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.377272
• LogD (pH = 7.4): -1.0361991
• Log P: 1.0001941
• 摩尔折射率: 98.891 cm^3
• 极化性: 37.11705 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4