5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 692760
• 分子式: C18H21ClN4
• 平均质量: 328.83914
• 单一同位素质量: 328.14547437
• SMILES: c1(N2Cc3c(CC2)c(Cl)ccc3)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cccc3Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21ClN4/c1-12-21-17-6-9-20-8-5-15(17)18(22-12)23-10-7-14-13(11-23)3-2-4-16(14)19/h2-4,20H,5-11H2,1H3
• InChIKey: LPSNSEHHLIBQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 4-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25631484
• LogD (pH = 7.4): 1.4867487
• Log P: 3.6112216
• 摩尔折射率: 95.5506 cm^3
• 极化性: 35.615932 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.77
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1