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

• ChemBase编号: 603733
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N(Cc1nocc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccco1)Cc1ccon1
• InChI: InChI=1S/C17H19N5O2/c1-22(11-12-6-10-24-21-12)17-13-4-7-18-8-5-14(13)19-16(20-17)15-3-2-9-23-15/h2-3,6,9-10,18H,4-5,7-8,11H2,1H3
• InChIKey: HRTFIJPOFZLSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-(isoxazol-3-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74063253
• LogD (pH = 7.4): 0.46041214
• Log P: 2.5363996
• 摩尔折射率: 101.5336 cm^3
• 极化性: 34.105286 Å^3
• 极化表面积: 80.22 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.04
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4