2-cyclopropyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 373229
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N[C@H]1COC[C@@H]1N1CCOCC1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-2-13(1)18-21-15-4-6-20-5-3-14(15)19(23-18)22-16-11-26-12-17(16)24-7-9-25-10-8-24/h13,16-17,20H,1-12H2,(H,21,22,23)/t16-,17-/m0/s1
• InChIKey: NZDZHNGFILDGTA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.712133
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.903184
• LogD (pH = 7.4): -1.2370477
• Log P: 0.8958162
• 摩尔折射率: 101.4965 cm^3
• 极化性: 38.599667 Å^3
• 极化表面积: 71.54 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: 2
• Log P: 0.48
• LOG S: -1.22
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 4