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

• ChemBase编号: 393464
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2CC(C2)Oc2cc(OC)ccc2)nc(nc2c1CCNCC2)N
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H23N5O2/c1-24-12-3-2-4-13(9-12)25-14-10-23(11-14)17-15-5-7-20-8-6-16(15)21-18(19)22-17/h2-4,9,14,20H,5-8,10-11H2,1H3,(H2,19,21,22)
• InChIKey: JFRSTWJPJFDAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.570818
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7075087
• LogD (pH = 7.4): -0.27636096
• Log P: 1.8934393
• 摩尔折射率: 97.5622 cm^3
• 极化性: 36.413776 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.36
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4