N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 752915
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NC[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-14-22-18-10-12-24(2)11-9-17(18)20(23-14)21-13-16-8-7-15-5-3-4-6-19(15)25-16/h3-6,16H,7-13H2,1-2H3,(H,21,22,23)/t16-/m1/s1
• InChIKey: KPLWCWOZSPATGT-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.640627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45749244
• LogD (pH = 7.4): 2.303444
• Log P: 3.1629498
• 摩尔折射率: 102.0165 cm^3
• 极化性: 38.120216 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.74
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3