2-cyclopropyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 317855
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1c(nc2c(c1NCCC13N(CCC1)CCC3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCC12CCCN2CCC1)C1CC1
• InChI: InChI=1S/C20H31N5/c1-7-20(8-2-14-25(20)13-1)9-12-22-19-16-5-10-21-11-6-17(16)23-18(24-19)15-3-4-15/h15,21H,1-14H2,(H,22,23,24)
• InChIKey: DFJOQLXEOXTGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.884016
• LogD (pH = 7.4): -2.9539819
• Log P: 2.0486479
• 摩尔折射率: 103.5143 cm^3
• 极化性: 39.04482 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.07
• LOG S: -2.45
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5