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

• ChemBase编号: 382471
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCC(Oc1cnccc1)C
• Canonical SMILES: CCOCc1nc(NCC(Oc2cccnc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-3-25-13-18-23-17-7-10-20-9-6-16(17)19(24-18)22-11-14(2)26-15-5-4-8-21-12-15/h4-5,8,12,14,20H,3,6-7,9-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: WTXSRRVTZLKOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5390989
• 摩尔折射率: 102.6049 cm^3
• 极化性: 38.797867 Å^3
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.101963
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.807116
• LogD (pH = 7.4): -0.54011416

Provided by Chembridge

• Log P: 1.8
• LOG S: -2.34
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2