N-[3-(2-methoxyphenoxy)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 562103
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCCOc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCCCN(c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-23(12-5-13-25-18-7-4-3-6-17(18)24-2)19-15-8-10-20-11-9-16(15)21-14-22-19/h3-4,6-7,14,20H,5,8-13H2,1-2H3
• InChIKey: YMKMMWPCDZIDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenoxy)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(2-methoxyphenoxy)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(2-methoxyphenoxy)propyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9667001
• LogD (pH = 7.4): 0.1360338
• Log P: 2.215297
• 摩尔折射率: 100.08 cm^3
• 极化性: 37.83742 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.49
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7