4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 403076
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCNCC2)N)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O/c1-24-14-3-2-13-11-23(9-6-12(13)10-14)17-15-4-7-20-8-5-16(15)21-18(19)22-17/h2-3,10,20H,4-9,11H2,1H3,(H2,19,21,22)
• InChIKey: OSSSBJMWNXBOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4788852
• LogD (pH = 7.4): -0.044391308
• Log P: 2.1255093
• 摩尔折射率: 97.231 cm^3
• 极化性: 35.64561 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.93
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2