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

• ChemBase编号: 840553
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCC12N(CCC2)CCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC12CCCN2CCC1)CC1CC1
• InChI: InChI=1S/C20H31N5/c1-7-20(8-2-12-25(20)11-1)14-22-19-16-5-9-21-10-6-17(16)23-18(24-19)13-15-3-4-15/h15,21H,1-14H2,(H,22,23,24)
• InChIKey: BREPQKSPIQUXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.727165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6444917
• LogD (pH = 7.4): -2.1140354
• Log P: 2.167101
• 摩尔折射率: 103.224 cm^3
• 极化性: 39.045185 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: 2.18
• LOG S: -2.54
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5