2-(ethoxymethyl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 717447
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CCOCc1nc(N(Cc2onc(c2)C(C)C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H29N5O2/c1-5-25-12-18-21-16-7-9-20-8-6-15(16)19(22-18)24(4)11-14-10-17(13(2)3)23-26-14/h10,13,20H,5-9,11-12H2,1-4H3
• InChIKey: SEPDYYGDGLSYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-[(3-isopropylisoxazol-5-yl)methyl]-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): -0.41603526
• LogD (pH = 7.4): 0.7879861
• Log P: 2.8605545
• 摩尔折射率: 103.7506 cm^3
• 极化性: 38.608677 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.44
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 7